1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C20H28N2O2 — CID 111630645

IUPAC1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC(c1ccccc1)C1CCCCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H28N2O2/c23-14-15-11-12-18(13-15)21-20(24)22-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-12,15,17-19,23H,2,5-6,9-10,13-14H2,(H2,21,22,24)/t15-,18+,19?/m0/s1
InChIKeyBGQZHNRDXBGVIB-APBAKZIRSA-N
MW328.46 g/mol
LogP3.54
Rot. Bonds5

About 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630645) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630645
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC(c1ccccc1)C1CCCCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H28N2O2/c23-14-15-11-12-18(13-15)21-20(24)22-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-12,15,17-19,23H,2,5-6,9-10,13-14H2,(H2,21,22,24)/t15-,18+,19?/m0/s1
InChIKeyBGQZHNRDXBGVIB-APBAKZIRSA-N
XLogP3.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71980792
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 111630345
2-cyclopentyloxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-phenylacetamide
CID 111697096
2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide
CID 94187456
3-chloro-N-[cyclohexyl(phenyl)methyl]propanamide
CID 14208386
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(2-methylphenyl)ethyl]urea
CID 111630257
1-[(R)-cyclobutyl(phenyl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849832
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-phenyl-1-thiophen-2-ylethyl)urea
CID 111631065
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(oxan-3-yl)ethyl]urea
CID 127785789
1-[cyclobutyl(phenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 111104225

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630645) is 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NC(c1ccccc1)C1CCCCC1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is BGQZHNRDXBGVIB-APBAKZIRSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-14-15-11-12-18(13-15)21-20(24)22-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-12,15,17-19,23H,2,5-6,9-10,13-14H2,(H2,21,22,24)/t15-,18+,19?/m0/s1.
What are the key properties of 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 328.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).