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

C20H22N2O3 — CID 111630846

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H22N2O3/c23-14-16-6-9-17(12-16)22-20(24)21-13-15-7-10-19(11-8-15)25-18-4-2-1-3-5-18/h1-11,16-17,23H,12-14H2,(H2,21,22,24)/t16-,17+/m0/s1
InChIKeyZCRLZEYYRSDLIV-DLBZAZTESA-N
MW338.41 g/mol
LogP3.22
Rot. Bonds6

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea (PubChem CID 111630846) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
PubChem CID111630846
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H22N2O3/c23-14-16-6-9-17(12-16)22-20(24)21-13-15-7-10-19(11-8-15)25-18-4-2-1-3-5-18/h1-11,16-17,23H,12-14H2,(H2,21,22,24)/t16-,17+/m0/s1
InChIKeyZCRLZEYYRSDLIV-DLBZAZTESA-N
XLogP3.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.22
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-[(1-phenylpyrazol-4-yl)methyl]urea
CID 111630456
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-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 111630637
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-phenylphenyl)acetamide
CID 111661356
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630699
3-(4-chlorophenoxy)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 110000319
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea
CID 111630851
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(2-hydroxyphenyl)acetamide
CID 111661488
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-naphthalen-2-ylurea
CID 111631436

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea (CID 111630846) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea is O=C(NCc1ccc(Oc2ccccc2)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-[(4-phenoxyphenyl)methyl]urea?
The InChIKey is ZCRLZEYYRSDLIV-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22N2O3/c23-14-16-6-9-17(12-16)22-20(24)21-13-15-7-10-19(11-8-15)25-18-4-2-1-3-5-18/h1-11,16-17,23H,12-14H2,(H2,21,22,24)/t16-,17+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea has a molecular weight of 338.41 g/mol, XLogP of 3.22, 6 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-phenoxyphenyl)methyl]urea is sourced from PubChem (CID 111630846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).