1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea

C21H24N2O2 — CID 111630345

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
SMILESCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(22-21(25)23-20-12-7-16(13-20)14-24)17-8-10-19(11-9-17)18-5-3-2-4-6-18/h2-12,15-16,20,24H,13-14H2,1H3,(H2,22,23,25)/t15?,16-,20+/m0/s1
InChIKeyJGLUXFUQQMTAFI-XGNAPRINSA-N
MW336.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea (PubChem CID 111630345) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
PubChem CID111630345
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
SMILESCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-15(22-21(25)23-20-12-7-16(13-20)14-24)17-8-10-19(11-9-17)18-5-3-2-4-6-18/h2-12,15-16,20,24H,13-14H2,1H3,(H2,22,23,25)/t15?,16-,20+/m0/s1
InChIKeyJGLUXFUQQMTAFI-XGNAPRINSA-N
XLogP3.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.65
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-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea
CID 111630678
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(2-methylphenyl)ethyl]urea
CID 111630257
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-phenylphenyl)acetamide
CID 111661356
1-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630645
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630565
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110019212
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2R)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 125137281
4-[1-(4-chlorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193472
2-methyl-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 43011131
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630323

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea (CID 111630345) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea is CC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea?
The InChIKey is JGLUXFUQQMTAFI-XGNAPRINSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(22-21(25)23-20-12-7-16(13-20)14-24)17-8-10-19(11-9-17)18-5-3-2-4-6-18/h2-12,15-16,20,24H,13-14H2,1H3,(H2,22,23,25)/t15?,16-,20+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea has a molecular weight of 336.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea is sourced from PubChem (CID 111630345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).