(2H-1,3-Benzodioxol-5-yl){4-[1-(2H-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl}methanone--hydrogen chloride (1/1)

CAS Number: 6854-33-7
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CC(c(cc1)cc2c1OCO2)N(CC1)CCN1C(c(cc1)cc2c1OCO2)=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C21H22N2O5
Molecular Weight
382.415
Drug-likeness
7.1232
CAS
6854-33-7
InChI key
WDNHZGDAAOUAJR-UQKRIMTDSA-N
SMILES
CC(c(cc1)cc2c1OCO2)N(CC1)CCN1C(c(cc1)cc2c1OCO2)=O.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 6854-33-7
Molecule Name (2H-1,3-Benzodioxol-5-yl){4-[1-(2H-1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl}methanone--hydrogen chloride (1/1)
Molecular Formula HCl.C21H22N2O5
SMILES CC(c(cc1)cc2c1OCO2)N(CC1)CCN1C(c(cc1)cc2c1OCO2)=O.Cl
InChI InChI=1S/C21H22N2O5.ClH/c1-14(15-2-4-17-19(10-15)27-12-25-17)22-6-8-23(9-7-22)21(24)16-3-5-18-20(11-16)28-13-26-18;/h2-5,10-11,14H,6-9,12-13H2,1H3;1H/t14-;/m0./s1
InChI Key WDNHZGDAAOUAJR-UQKRIMTDSA-N
CanonicalSyTyLFy 1f16dc27ca1d3311
TotalMolweight 418.876
Molecular Weight 382.415
MonoisotopicMass 382.152873
CLogP 3.3709
CLogS -3.644
H Acceptors 7
TotalSurfaceArea 278.19
Relative PSA 0.21618
PolarSurfaceArea 60.47
Drug-likeness 7.1232
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.57143
Molecula Flexibility 0.4509
Molecular Complexity 0.81997
Fragments 2
Non HAtoms 28
NonCHAtoms 7
Electronegative Atoms 7
StereoCenters 1
Rotatable Bond 3
Rings Closures 5
Small Rings 5
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 13
Symmetricatoms 2
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon racemate

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