(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide

C23H35N3O3 — CID 171386219

IUPAC(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CC[C@H](NC2CCCC2)CN(C(C)=O)C1
InChIInChI=1S/C23H35N3O3/c1-17(27)26-15-19(11-12-21(16-26)25-20-8-4-5-9-20)23(28)24-14-13-18-7-3-6-10-22(18)29-2/h3,6-7,10,19-21,25H,4-5,8-9,11-16H2,1-2H3,(H,24,28)/t19-,21+/m1/s1
InChIKeyLMZXHCRJRPEMDA-CTNGQTDRSA-N
MW401.55 g/mol
LogP2.51
Rot. Bonds7

About (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide

(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide (PubChem CID 171386219) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide
PubChem CID171386219
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)[C@@H]1CC[C@H](NC2CCCC2)CN(C(C)=O)C1
InChIInChI=1S/C23H35N3O3/c1-17(27)26-15-19(11-12-21(16-26)25-20-8-4-5-9-20)23(28)24-14-13-18-7-3-6-10-22(18)29-2/h3,6-7,10,19-21,25H,4-5,8-9,11-16H2,1-2H3,(H,24,28)/t19-,21+/m1/s1
InChIKeyLMZXHCRJRPEMDA-CTNGQTDRSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide 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,5S)-1-(cyclopropanecarbonyl)-N-[2-(2-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92998980
N-[2-(2-methoxyphenyl)ethyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 50803996
(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
CID 165427863
N-[2-(2-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 113411784
(2S)-4-acetyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-2-carboxamide
CID 124945908
N-[2-(2-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 11708711
1-cyclohexyl-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8726213
1-acetyl-N-[2-(2-methoxyphenyl)ethyl]-6-(3-methylphenyl)piperidine-3-carboxamide
CID 42868375
N-[4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 39930096
N-[2-(2-methoxyphenyl)ethyl]-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 52907474
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide (CID 171386219) is (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide is COc1ccccc1CCNC(=O)[C@@H]1CC[C@H](NC2CCCC2)CN(C(C)=O)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide?
The InChIKey is LMZXHCRJRPEMDA-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-17(27)26-15-19(11-12-21(16-26)25-20-8-4-5-9-20)23(28)24-14-13-18-7-3-6-10-22(18)29-2/h3,6-7,10,19-21,25H,4-5,8-9,11-16H2,1-2H3,(H,24,28)/t19-,21+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 2.51, 7 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-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide is sourced from PubChem (CID 171386219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).