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

C18H23ClN2O2 — CID 71980792

IUPAC1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC(c1ccc(Cl)cc1)C1CCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H23ClN2O2/c19-15-7-5-14(6-8-15)17(13-2-1-3-13)21-18(23)20-16-9-4-12(10-16)11-22/h4-9,12-13,16-17,22H,1-3,10-11H2,(H2,20,21,23)/t12-,16+,17?/m0/s1
InChIKeyAVBOSHNAOOPBFT-SQHWGMCGSA-N
MW334.85 g/mol
LogP3.42
Rot. Bonds5

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

1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71980792) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71980792
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC(c1ccc(Cl)cc1)C1CCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H23ClN2O2/c19-15-7-5-14(6-8-15)17(13-2-1-3-13)21-18(23)20-16-9-4-12(10-16)11-22/h4-9,12-13,16-17,22H,1-3,10-11H2,(H2,20,21,23)/t12-,16+,17?/m0/s1
InChIKeyAVBOSHNAOOPBFT-SQHWGMCGSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.42
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-[cyclohexyl(phenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630645
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631154
2-amino-N-[(4-chlorophenyl)-cyclobutylmethyl]acetamide;hydrochloride
CID 119318615
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea
CID 111630678
1-[(4-chlorophenyl)-cyclobutylmethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505907
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 111630345
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344
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-(oxan-3-yl)ethyl]urea
CID 127785789
(2S)-2-amino-N-[(4-chlorophenyl)-cyclobutylmethyl]propanamide
CID 119318612
3-amino-N-[(4-chlorophenyl)-cyclopentylmethyl]-2-methylbutanamide;hydrochloride
CID 120500453
N-[(4-chlorophenyl)-cyclobutylmethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119775158

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71980792) is 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NC(c1ccc(Cl)cc1)C1CCC1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is AVBOSHNAOOPBFT-SQHWGMCGSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-15-7-5-14(6-8-15)17(13-2-1-3-13)21-18(23)20-16-9-4-12(10-16)11-22/h4-9,12-13,16-17,22H,1-3,10-11H2,(H2,20,21,23)/t12-,16+,17?/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 334.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71980792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).