1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea

C21H31N3O3 — CID 654353

IUPAC1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2(C(=O)N3CCCCCC3)CCCCC2)cc1
InChIInChI=1S/C21H31N3O3/c1-27-18-11-9-17(10-12-18)22-20(26)23-21(13-5-4-6-14-21)19(25)24-15-7-2-3-8-16-24/h9-12H,2-8,13-16H2,1H3,(H2,22,23,26)
InChIKeyNWNMVFTVXNUWFL-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.92
Rot. Bonds4

About 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea

1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea (PubChem CID 654353) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea
PubChem CID654353
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2(C(=O)N3CCCCCC3)CCCCC2)cc1
InChIInChI=1S/C21H31N3O3/c1-27-18-11-9-17(10-12-18)22-20(26)23-21(13-5-4-6-14-21)19(25)24-15-7-2-3-8-16-24/h9-12H,2-8,13-16H2,1H3,(H2,22,23,26)
InChIKeyNWNMVFTVXNUWFL-UHFFFAOYSA-N
XLogP3.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-[1-[(3S)-3-methylpiperidine-1-carbonyl]cyclohexyl]urea
CID 7441712
N-(4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971682
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxamide
CID 175001605
1-[1-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]-3-phenylurea
CID 6487848
1-formamido-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 15065034
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 7018136
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea (CID 654353) is 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC2(C(=O)N3CCCCCC3)CCCCC2)cc1.
What is the InChIKey of 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea?
The InChIKey is NWNMVFTVXNUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-18-11-9-17(10-12-18)22-20(26)23-21(13-5-4-6-14-21)19(25)24-15-7-2-3-8-16-24/h9-12H,2-8,13-16H2,1H3,(H2,22,23,26).
What are the key properties of 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea?
1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea has a molecular weight of 373.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepane-1-carbonyl)cyclohexyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 654353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).