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

C16H22N2O3 — CID 111631081

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESO=C(NCCCc1ccc(O)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H22N2O3/c19-11-13-3-6-14(10-13)18-16(21)17-9-1-2-12-4-7-15(20)8-5-12/h3-8,13-14,19-20H,1-2,9-11H2,(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyMLKZVWOQDJTDCR-UONOGXRCSA-N
MW290.36 g/mol
LogP1.56
Rot. Bonds6

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 111631081) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID111631081
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
SMILESO=C(NCCCc1ccc(O)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H22N2O3/c19-11-13-3-6-14(10-13)18-16(21)17-9-1-2-12-4-7-15(20)8-5-12/h3-8,13-14,19-20H,1-2,9-11H2,(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyMLKZVWOQDJTDCR-UONOGXRCSA-N
XLogP1.56
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631017
1-(1-acetylpiperidin-4-yl)-3-[3-(4-hydroxyphenyl)propyl]urea
CID 69241812
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864249
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea (CID 111631081) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea is O=C(NCCCc1ccc(O)cc1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is MLKZVWOQDJTDCR-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-11-13-3-6-14(10-13)18-16(21)17-9-1-2-12-4-7-15(20)8-5-12/h3-8,13-14,19-20H,1-2,9-11H2,(H2,17,18,21)/t13-,14+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 290.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 111631081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).