(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride

C23H30ClN3O3 — CID 166598822

IUPAC(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cccc(OCc3ccccc3)c2)C1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-17(27)26-14-20(10-11-21(24)15-26)23(28)25-13-19-8-5-9-22(12-19)29-16-18-6-3-2-4-7-18;/h2-9,12,20-21H,10-11,13-16,24H2,1H3,(H,25,28);1H/t20-,21+;/m1./s1
InChIKeyPAVCSTARNXFFNU-BHDTVMLSSA-N
MW431.96 g/mol
LogP2.89
Rot. Bonds6

About (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride

(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride (PubChem CID 166598822) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
PubChem CID166598822
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cccc(OCc3ccccc3)c2)C1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-17(27)26-14-20(10-11-21(24)15-26)23(28)25-13-19-8-5-9-22(12-19)29-16-18-6-3-2-4-7-18;/h2-9,12,20-21H,10-11,13-16,24H2,1H3,(H,25,28);1H/t20-,21+;/m1./s1
InChIKeyPAVCSTARNXFFNU-BHDTVMLSSA-N
XLogP2.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride 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

(3S)-3-N-[(3-phenylmethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 97153155
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119751138
3-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119769398
3-amino-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119712572
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
CID 165417779
3-amino-N-[(3-phenoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119732512
3-amino-N-[(4-phenylmethoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119712143
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723309
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
1-acetyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 42961707

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride (CID 166598822) is (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCc2cccc(OCc3ccccc3)c2)C1.Cl.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride?
The InChIKey is PAVCSTARNXFFNU-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-17(27)26-14-20(10-11-21(24)15-26)23(28)25-13-19-8-5-9-22(12-19)29-16-18-6-3-2-4-7-18;/h2-9,12,20-21H,10-11,13-16,24H2,1H3,(H,25,28);1H/t20-,21+;/m1./s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride?
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride is sourced from PubChem (CID 166598822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).