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

C20H28N2O3 — CID 111636902

IUPAC1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cccc(COC2CCCCC2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H28N2O3/c23-13-15-9-10-18(11-15)22-20(24)21-17-6-4-5-16(12-17)14-25-19-7-2-1-3-8-19/h4-6,9-10,12,15,18-19,23H,1-3,7-8,11,13-14H2,(H2,21,22,24)/t15-,18+/m0/s1
InChIKeyFUTPAHQPDNNJPO-MAUKXSAKSA-N
MW344.46 g/mol
LogP3.59
Rot. Bonds6

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

1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111636902) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111636902
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(Nc1cccc(COC2CCCCC2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H28N2O3/c23-13-15-9-10-18(11-15)22-20(24)21-17-6-4-5-16(12-17)14-25-19-7-2-1-3-8-19/h4-6,9-10,12,15,18-19,23H,1-3,7-8,11,13-14H2,(H2,21,22,24)/t15-,18+/m0/s1
InChIKeyFUTPAHQPDNNJPO-MAUKXSAKSA-N
XLogP3.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.59
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-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
CID 111631339
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 71864257
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111631446
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]acetamide;hydrochloride
CID 119306238
1-[3-(cyclohexyloxymethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754772
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-naphthalen-2-ylurea
CID 111631436
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
4-amino-N-[3-(cyclohexyloxymethyl)phenyl]butanamide;hydrochloride
CID 119306262
(2R)-N-[3-(cyclohexyloxymethyl)phenyl]-2-methylsulfonylpropanamide
CID 97435359
N-[3-(cyclohexyloxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119306246
N-[3-(cyclohexyloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119753884
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(cyclohexyloxymethyl)phenyl]acetamide;hydrochloride
CID 119753882

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111636902) is 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(Nc1cccc(COC2CCCCC2)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is FUTPAHQPDNNJPO-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-13-15-9-10-18(11-15)22-20(24)21-17-6-4-5-16(12-17)14-25-19-7-2-1-3-8-19/h4-6,9-10,12,15,18-19,23H,1-3,7-8,11,13-14H2,(H2,21,22,24)/t15-,18+/m0/s1.
What are the key properties of 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexyloxymethyl)phenyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111636902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).