[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea

C21H29N3O3 — CID 102559378

IUPAC[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCCCCC2C2CCCCC2=O)cc1
InChIInChI=1S/C21H29N3O3/c22-21(27)23-14-15-9-11-16(12-10-15)20(26)24-13-5-1-2-7-18(24)17-6-3-4-8-19(17)25/h9-12,17-18H,1-8,13-14H2,(H3,22,23,27)
InChIKeyAGEGEORGUFFEPS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.00
Rot. Bonds4

About [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea

[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea (PubChem CID 102559378) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea.

Molecular Properties

Compound Name[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
PubChem CID102559378
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
SMILESNC(=O)NCc1ccc(C(=O)N2CCCCCC2C2CCCCC2=O)cc1
InChIInChI=1S/C21H29N3O3/c22-21(27)23-14-15-9-11-16(12-10-15)20(26)24-13-5-1-2-7-18(24)17-6-3-4-8-19(17)25/h9-12,17-18H,1-8,13-14H2,(H3,22,23,27)
InChIKeyAGEGEORGUFFEPS-UHFFFAOYSA-N
XLogP3.00
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
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[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
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[4-(piperidine-1-carbonyl)phenyl]methylurea
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2-[1-(5-iodothiophene-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
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1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
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(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
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CID 1269766
(4aR,8aR)-1-[4-(benzenesulfonyl)benzoyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
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[4-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]methylurea
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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea?
The IUPAC name of [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea (CID 102559378) is [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea.
What is the SMILES notation for [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea?
The canonical SMILES for [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea is NC(=O)NCc1ccc(C(=O)N2CCCCCC2C2CCCCC2=O)cc1.
What is the InChIKey of [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea?
The InChIKey is AGEGEORGUFFEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c22-21(27)23-14-15-9-11-16(12-10-15)20(26)24-13-5-1-2-7-18(24)17-6-3-4-8-19(17)25/h9-12,17-18H,1-8,13-14H2,(H3,22,23,27).
What are the key properties of [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea?
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea has a molecular weight of 371.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea is sourced from PubChem (CID 102559378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).