(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride

C20H33Cl2N3O — CID 119886014

IUPAC(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NC1CC2CCC(C1)N2Cc1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-20(2,3)18(21)19(24)22-15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14;;/h4-8,15-18H,9-13,21H2,1-3H3,(H,22,24);2*1H/t15?,16?,17?,18-;;/m1../s1
InChIKeyQIORRKMQCKYMRW-MBJOVJSESA-N
MW402.41 g/mol
LogP3.52
Rot. Bonds4

About (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119886014) has the molecular formula C20H33Cl2N3O and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119886014
Molecular FormulaC20H33Cl2N3O
Molecular Weight402.41 g/mol
Exact Mass401.20
IUPAC Name(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NC1CC2CCC(C1)N2Cc1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-20(2,3)18(21)19(24)22-15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14;;/h4-8,15-18H,9-13,21H2,1-3H3,(H,22,24);2*1H/t15?,16?,17?,18-;;/m1../s1
InChIKeyQIORRKMQCKYMRW-MBJOVJSESA-N
XLogP3.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;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

(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
3-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)cyclopentane-1-carboxamide;dihydrochloride
CID 119885996
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-2,2-dimethylbutanoic acid
CID 122084433
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
2-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119892048
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
3-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxamide
CID 119886001
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride (CID 119886014) is (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NC1CC2CCC(C1)N2Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is QIORRKMQCKYMRW-MBJOVJSESA-N. The full InChI is InChI=1S/C20H31N3O.2ClH/c1-20(2,3)18(21)19(24)22-15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14;;/h4-8,15-18H,9-13,21H2,1-3H3,(H,22,24);2*1H/t15?,16?,17?,18-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 402.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119886014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).