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

C18H26N2O2 — CID 111630847

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
SMILESCc1ccccc1C(C)(C)CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H26N2O2/c1-13-6-4-5-7-16(13)18(2,3)12-19-17(22)20-15-9-8-14(10-15)11-21/h4-9,14-15,21H,10-12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyQGBKWFLUKITAIF-LSDHHAIUSA-N
MW302.42 g/mol
LogP2.51
Rot. Bonds5

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea (PubChem CID 111630847) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
PubChem CID111630847
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea
SMILESCc1ccccc1C(C)(C)CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H26N2O2/c1-13-6-4-5-7-16(13)18(2,3)12-19-17(22)20-15-9-8-14(10-15)11-21/h4-9,14-15,21H,10-12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyQGBKWFLUKITAIF-LSDHHAIUSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.51
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-diphenylethyl)-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 72196937
Urea, 1-butyl-3-(alpha-(hydroxymethyl)phenethyl)-
CID 205360
1-[(1R)-1-(hydroxymethyl)propyl]-3-phenethyl-urea
CID 38155643
1-[Cyclopropyl-(2-methylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 84585481
1-(5-Hydroxy-4,4-dimethylpentyl)-3-(2-methyl-1,3-dihydroinden-2-yl)urea
CID 84593477
(2S,3R,4R)-2-cyano-3-[2-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 60184749
1-(3-Hydroxy-4,4-dimethylpentyl)-3-phenethylurea
CID 71787647
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864356
1-[2-(3,4-Difluorophenyl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 71868149
1-[2-(4-Fluorophenyl)cyclopentyl]-3-(5-hydroxypentan-2-yl)urea
CID 71921523
1-[2-(2,4-Difluorophenyl)cyclopropyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 75374820
1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 97601327

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea (CID 111630847) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea is Cc1ccccc1C(C)(C)CNC(=O)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-[2-methyl-2-(2-methylphenyl)propyl]urea?
The InChIKey is QGBKWFLUKITAIF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-6-4-5-7-16(13)18(2,3)12-19-17(22)20-15-9-8-14(10-15)11-21/h4-9,14-15,21H,10-12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-2-(2-methylphenyl)propyl]urea has a molecular weight of 302.42 g/mol, XLogP of 2.51, 5 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-[2-methyl-2-(2-methylphenyl)propyl]urea is sourced from PubChem (CID 111630847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).