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

C16H22N2O3 — CID 111630857

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-7-12(4-6-15(11)21-2)9-17-16(20)18-14-5-3-13(8-14)10-19/h3-7,13-14,19H,8-10H2,1-2H3,(H2,17,18,20)/t13-,14+/m0/s1
InChIKeyQJDDWWVFLDKQRO-UONOGXRCSA-N
MW290.36 g/mol
LogP1.74
Rot. Bonds5

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea (PubChem CID 111630857) 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-[(4-methoxy-3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
PubChem CID111630857
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-7-12(4-6-15(11)21-2)9-17-16(20)18-14-5-3-13(8-14)10-19/h3-7,13-14,19H,8-10H2,1-2H3,(H2,17,18,20)/t13-,14+/m0/s1
InChIKeyQJDDWWVFLDKQRO-UONOGXRCSA-N
XLogP1.74
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631118
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 111631319
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630600
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630547
1-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 99792914
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111637055
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630699
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111455101
N-[(4-methoxy-3-methylphenyl)methyl]adamantan-2-amine;oxalic acid
CID 17367800
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505708

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea (CID 111630857) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea is COc1ccc(CNC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1C.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea?
The InChIKey is QJDDWWVFLDKQRO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-7-12(4-6-15(11)21-2)9-17-16(20)18-14-5-3-13(8-14)10-19/h3-7,13-14,19H,8-10H2,1-2H3,(H2,17,18,20)/t13-,14+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea has a molecular weight of 290.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 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-[(4-methoxy-3-methylphenyl)methyl]urea is sourced from PubChem (CID 111630857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).