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

C16H28N2O3 — CID 97319331

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H28N2O3/c1-12-4-2-3-5-15(12)21-9-8-17-16(20)18-14-7-6-13(10-14)11-19/h6-7,12-15,19H,2-5,8-11H2,1H3,(H2,17,18,20)/t12-,13+,14-,15+/m1/s1
InChIKeyHUFFNYAQQPIHNZ-BARDWOONSA-N
MW296.41 g/mol
LogP1.82
Rot. Bonds6

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 97319331) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID97319331
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H28N2O3/c1-12-4-2-3-5-15(12)21-9-8-17-16(20)18-14-7-6-13(10-14)11-19/h6-7,12-15,19H,2-5,8-11H2,1H3,(H2,17,18,20)/t12-,13+,14-,15+/m1/s1
InChIKeyHUFFNYAQQPIHNZ-BARDWOONSA-N
XLogP1.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
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-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
2,2-dimethyl-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]propanamide
CID 95573643
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631321
3-amino-N-[2-(2-methylcyclohexyl)oxyethyl]cyclopentane-1-carboxamide
CID 119723094
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631017
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
CID 99846542
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (CID 97319331) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is C[C@@H]1CCCC[C@@H]1OCCNC(=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-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is HUFFNYAQQPIHNZ-BARDWOONSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-4-2-3-5-15(12)21-9-8-17-16(20)18-14-7-6-13(10-14)11-19/h6-7,12-15,19H,2-5,8-11H2,1H3,(H2,17,18,20)/t12-,13+,14-,15+/m1/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.82, 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-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 97319331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).