(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide

C22H28N2O2 — CID 93076830

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCCCC[C@H]2c2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O2/c1-17-8-6-10-19(14-17)21-12-4-3-5-13-24(21)22(25)23-16-18-9-7-11-20(15-18)26-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyIFIHFJDICRRBRY-NRFANRHFSA-N
MW352.48 g/mol
LogP4.83
Rot. Bonds4

About (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide

(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 93076830) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID93076830
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCCCC[C@H]2c2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O2/c1-17-8-6-10-19(14-17)21-12-4-3-5-13-24(21)22(25)23-16-18-9-7-11-20(15-18)26-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyIFIHFJDICRRBRY-NRFANRHFSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503231
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052104
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
2-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 138994487
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide (CID 93076830) is (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide is COc1cccc(CNC(=O)N2CCCCC[C@H]2c2cccc(C)c2)c1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is IFIHFJDICRRBRY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-8-6-10-19(14-17)21-12-4-3-5-13-24(21)22(25)23-16-18-9-7-11-20(15-18)26-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide?
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).