2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride

C22H28Cl3N3O2 — CID 154918358

IUPAC2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C22H26ClN3O2.2ClH/c23-19-5-1-17(2-6-19)10-25-11-18-12-26(13-21(25)15-28-14-18)22(27)9-16-3-7-20(24)8-4-16;;/h1-8,18,21H,9-15,24H2;2*1H/t18-,21+;;/m1../s1
InChIKeyJSGWSZDNUXAODG-UITHODHBSA-N
MW472.84 g/mol
LogP3.67
Rot. Bonds4

About 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride (PubChem CID 154918358) has the molecular formula C22H28Cl3N3O2 and a molecular weight of 472.84 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride
PubChem CID154918358
Molecular FormulaC22H28Cl3N3O2
Molecular Weight472.84 g/mol
Exact Mass471.12
IUPAC Name2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C22H26ClN3O2.2ClH/c23-19-5-1-17(2-6-19)10-25-11-18-12-26(13-21(25)15-28-14-18)22(27)9-16-3-7-20(24)8-4-16;;/h1-8,18,21H,9-15,24H2;2*1H/t18-,21+;;/m1../s1
InChIKeyJSGWSZDNUXAODG-UITHODHBSA-N
XLogP3.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
2-(4-aminophenyl)-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103530140
2-(4-aminophenyl)-1-[(3S,5S)-3,5-dimethylmorpholin-4-yl]ethanone
CID 124694893
2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135096288
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
2-[(1S,5R)-7-(4-chloro-2-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135093926
2-(2,6-dimethyl-4-pyridinyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 155915350
2-[1-[2-(4-aminophenyl)acetyl]azetidin-3-yl]propanoic acid
CID 116682357
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride (CID 154918358) is 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)N(Cc2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride?
The InChIKey is JSGWSZDNUXAODG-UITHODHBSA-N. The full InChI is InChI=1S/C22H26ClN3O2.2ClH/c23-19-5-1-17(2-6-19)10-25-11-18-12-26(13-21(25)15-28-14-18)22(27)9-16-3-7-20(24)8-4-16;;/h1-8,18,21H,9-15,24H2;2*1H/t18-,21+;;/m1../s1.
What are the key properties of 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride has a molecular weight of 472.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;dihydrochloride is sourced from PubChem (CID 154918358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).