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

C18H25ClN2O2 — CID 111631154

IUPAC1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)CC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O2/c1-12(2)9-17(14-4-6-15(19)7-5-14)21-18(23)20-16-8-3-13(10-16)11-22/h3-8,12-13,16-17,22H,9-11H2,1-2H3,(H2,20,21,23)/t13-,16+,17?/m0/s1
InChIKeyVIDARFFNSZCDQP-XVMZJDAESA-N
MW336.86 g/mol
LogP3.66
Rot. Bonds6

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

1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631154) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631154
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)CC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O2/c1-12(2)9-17(14-4-6-15(19)7-5-14)21-18(23)20-16-8-3-13(10-16)11-22/h3-8,12-13,16-17,22H,9-11H2,1-2H3,(H2,20,21,23)/t13-,16+,17?/m0/s1
InChIKeyVIDARFFNSZCDQP-XVMZJDAESA-N
XLogP3.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.66
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-methylphenyl)ethyl]urea
CID 111630678
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea
CID 111507071
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-(2-methylphenyl)ethyl]urea
CID 111630257
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 124508146
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110019212
4-[1-(4-chlorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193472
3-acetamido-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(4-methylphenyl)propanamide
CID 111661619
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631154) is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CC(C)CC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is VIDARFFNSZCDQP-XVMZJDAESA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-12(2)9-17(14-4-6-15(19)7-5-14)21-18(23)20-16-8-3-13(10-16)11-22/h3-8,12-13,16-17,22H,9-11H2,1-2H3,(H2,20,21,23)/t13-,16+,17?/m0/s1.
What are the key properties of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 336.86 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).