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898788 74 4 | Cheminformatics

Chemical : (2,5-Dimethylphenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone

Casrn : 898788-74-4

MolName : (2,5-Dimethylphenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone

MolecularFormula : C21H26N2O

Smiles : Cc1cc(C(c2cc(CN3CCN(C)CC3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C21H26N2O/c1-16-7-8-17(2)20(13-16)21(24)19-6-4-5-18(14-19)15-23-11-9-22(3)10-12-23/h4-8,13-14H,9-12,15H2,1-3H3

InChIK : MNUBMNSIWHPROC-UHFFFAOYSA-N

CanonicalSyTyLFy : f9b774428fb900b

TotalMolweight : 322.45

Molweight : 322.45

MonoisotopicMass : 322.204513

CLogP : 3.1787

CLogS : -3.487

H Acceptors : 3

TotalSurfaceArea : 263.45

Relative PSA : 0.076447

PolarSurfaceArea : 23.55

Druglikeness : 8.1535

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Molecula Flexibility : 0.52591

Molecular Complexity : 0.71675

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 2

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100009-23-2nonenonehighC17H22226.362-9.7346
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-52-7highhighhighC7H6O106.124-4.225
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-53-8nonehighhighC7H8S124.207-6.3177
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-28-7highlowlowC7H4N2O3164.12-21.552
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-68-5nonenonenoneC7H8S124.207-1.735
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-61-8highnonenoneC7H9N107.155-0.23765
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-79-8nonelownoneC6H12O3132.158-9.8672
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100005-12-7nonenonelowC11H10NCl191.662.2675
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-45-8nonenonehighC7H9N107.155-10.018
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-50-5nonenonehighC7H10O110.155-9.6048
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-21-0highnonehighC8H6O4166.132-1.8442
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-66-3highnonehighC7H8O108.14-2.0846
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-87-8nonenonenoneC7H8O3S172.204-10.732
100008-36-4nonenonenoneC17H22O2258.36-5.6379