N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide

C21H26N2O3 — CID 90608592

IUPACN-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-19-12-11-18(14-20(19)26-2)22-21(24)23-13-7-6-10-17(15-23)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17H,6-7,10,13,15H2,1-2H3,(H,22,24)
InChIKeyFBOLHKONUMBEQP-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.51
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide

N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide (PubChem CID 90608592) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
PubChem CID90608592
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-19-12-11-18(14-20(19)26-2)22-21(24)23-13-7-6-10-17(15-23)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17H,6-7,10,13,15H2,1-2H3,(H,22,24)
InChIKeyFBOLHKONUMBEQP-UHFFFAOYSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
1-(3,4-dimethoxyphenyl)-3-[2-[(3R)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 97453201
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(3S)-3-N-(3-chloro-4-methoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 26586333
5-[(3R)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879468
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
N-[4-(hydroxymethyl)phenyl]-3-phenylpiperidine-1-carboxamide
CID 166262555
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879537
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide (CID 90608592) is N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide is COc1ccc(NC(=O)N2CCCCC(c3ccccc3)C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide?
The InChIKey is FBOLHKONUMBEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-19-12-11-18(14-20(19)26-2)22-21(24)23-13-7-6-10-17(15-23)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17H,6-7,10,13,15H2,1-2H3,(H,22,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide?
N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-phenylazepane-1-carboxamide is sourced from PubChem (CID 90608592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).