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

C17H24N2O2 — CID 111630761

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)c1
InChIInChI=1S/C17H24N2O2/c1-12-3-5-15(13(2)9-12)7-8-18-17(21)19-16-6-4-14(10-16)11-20/h3-6,9,14,16,20H,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-,16+/m0/s1
InChIKeyJZKUVXSXWONXDB-GOEBONIOSA-N
MW288.39 g/mol
LogP2.08
Rot. Bonds5

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

1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630761) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630761
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)c1
InChIInChI=1S/C17H24N2O2/c1-12-3-5-15(13(2)9-12)7-8-18-17(21)19-16-6-4-14(10-16)11-20/h3-6,9,14,16,20H,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-,16+/m0/s1
InChIKeyJZKUVXSXWONXDB-GOEBONIOSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.08
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-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
1-[2-(2,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775694
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
4-[2-(2-methylphenyl)ethylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79757554
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-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 111630847
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
1-[2-(2,4-dimethylphenyl)ethyl]-3-(2-phenylethyl)urea
CID 3381220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630761) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is Cc1ccc(CCNC(=O)N[C@@H]2C=C[C@H](CO)C2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is JZKUVXSXWONXDB-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-3-5-15(13(2)9-12)7-8-18-17(21)19-16-6-4-14(10-16)11-20/h3-6,9,14,16,20H,7-8,10-11H2,1-2H3,(H2,18,19,21)/t14-,16+/m0/s1.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 288.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).