1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea

C19H29N3O2 — CID 111925944

IUPAC1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESO=C(Nc1ccccc1N1CCCCCC1)NC1(CO)CCCC1
InChIInChI=1S/C19H29N3O2/c23-15-19(11-5-6-12-19)21-18(24)20-16-9-3-4-10-17(16)22-13-7-1-2-8-14-22/h3-4,9-10,23H,1-2,5-8,11-15H2,(H2,20,21,24)
InChIKeyKMXJSSXSDDIGTL-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea

1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea (PubChem CID 111925944) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
PubChem CID111925944
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESO=C(Nc1ccccc1N1CCCCCC1)NC1(CO)CCCC1
InChIInChI=1S/C19H29N3O2/c23-15-19(11-5-6-12-19)21-18(24)20-16-9-3-4-10-17(16)22-13-7-1-2-8-14-22/h3-4,9-10,23H,1-2,5-8,11-15H2,(H2,20,21,24)
InChIKeyKMXJSSXSDDIGTL-UHFFFAOYSA-N
XLogP3.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(hydroxymethyl)cyclopentyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111925888
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111572950
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926057
2-amino-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828044
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 111754331
3-amino-N-[2-(azepan-1-yl)phenyl]propanamide;dihydrochloride
CID 119842100
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea (CID 111925944) is 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea is O=C(Nc1ccccc1N1CCCCCC1)NC1(CO)CCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The InChIKey is KMXJSSXSDDIGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c23-15-19(11-5-6-12-19)21-18(24)20-16-9-3-4-10-17(16)22-13-7-1-2-8-14-22/h3-4,9-10,23H,1-2,5-8,11-15H2,(H2,20,21,24).
What are the key properties of 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea has a molecular weight of 331.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)phenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea is sourced from PubChem (CID 111925944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).