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

C16H22N2O2 — CID 111630678

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-11-3-6-14(7-4-11)12(2)17-16(20)18-15-8-5-13(9-15)10-19/h3-8,12-13,15,19H,9-10H2,1-2H3,(H2,17,18,20)/t12?,13-,15+/m0/s1
InChIKeyAPARIZUYPKGSHH-RGPPAHDHSA-N
MW274.36 g/mol
LogP2.29
Rot. Bonds4

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea (PubChem CID 111630678) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea
PubChem CID111630678
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-11-3-6-14(7-4-11)12(2)17-16(20)18-15-8-5-13(9-15)10-19/h3-8,12-13,15,19H,9-10H2,1-2H3,(H2,17,18,20)/t12?,13-,15+/m0/s1
InChIKeyAPARIZUYPKGSHH-RGPPAHDHSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.29
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-phenylphenyl)ethyl]urea
CID 111630345
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-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630565
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-methylphenyl)sulfanylacetamide
CID 111661460
1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440
1-cyclopentyl-3-[1-(4-methylphenyl)ethyl]urea
CID 47322191
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111631045
1-cyclohexyl-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 94192175
4-[1-(4-chlorophenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193472
3-(4-fluorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]butanamide
CID 111661196

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea (CID 111630678) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea is Cc1ccc(C(C)NC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea?
The InChIKey is APARIZUYPKGSHH-RGPPAHDHSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-3-6-14(7-4-11)12(2)17-16(20)18-15-8-5-13(9-15)10-19/h3-8,12-13,15,19H,9-10H2,1-2H3,(H2,17,18,20)/t12?,13-,15+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-methylphenyl)ethyl]urea has a molecular weight of 274.36 g/mol, XLogP of 2.29, 4 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-methylphenyl)ethyl]urea is sourced from PubChem (CID 111630678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).