1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea

C22H33N3O3 — CID 60541219

IUPAC1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
SMILESCOc1ccc(C2CCCCCN2C(=O)CNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H33N3O3/c1-28-19-13-11-17(12-14-19)20-10-6-3-7-15-25(20)21(26)16-23-22(27)24-18-8-4-2-5-9-18/h11-14,18,20H,2-10,15-16H2,1H3,(H2,23,24,27)
InChIKeyOMAROPKYUOINDB-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.77
Rot. Bonds5

About 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea

1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea (PubChem CID 60541219) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
PubChem CID60541219
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
SMILESCOc1ccc(C2CCCCCN2C(=O)CNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H33N3O3/c1-28-19-13-11-17(12-14-19)20-10-6-3-7-15-25(20)21(26)16-23-22(27)24-18-8-4-2-5-9-18/h11-14,18,20H,2-10,15-16H2,1H3,(H2,23,24,27)
InChIKeyOMAROPKYUOINDB-UHFFFAOYSA-N
XLogP3.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
4-bromo-N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzamide
CID 112799127
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea (CID 60541219) is 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea is COc1ccc(C2CCCCCN2C(=O)CNC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea?
The InChIKey is OMAROPKYUOINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-28-19-13-11-17(12-14-19)20-10-6-3-7-15-25(20)21(26)16-23-22(27)24-18-8-4-2-5-9-18/h11-14,18,20H,2-10,15-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea?
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea has a molecular weight of 387.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 60541219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).