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

C19H28N2O3 — CID 111630851

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea
SMILESCC(C)CCOc1ccccc1CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H28N2O3/c1-14(2)9-10-24-18-6-4-3-5-16(18)12-20-19(23)21-17-8-7-15(11-17)13-22/h3-8,14-15,17,22H,9-13H2,1-2H3,(H2,20,21,23)/t15-,17+/m0/s1
InChIKeyFPRQNJLKXOMTFM-DOTOQJQBSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds8

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea (PubChem CID 111630851) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea
PubChem CID111630851
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea
SMILESCC(C)CCOc1ccccc1CNC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C19H28N2O3/c1-14(2)9-10-24-18-6-4-3-5-16(18)12-20-19(23)21-17-8-7-15(11-17)13-22/h3-8,14-15,17,22H,9-13H2,1-2H3,(H2,20,21,23)/t15-,17+/m0/s1
InChIKeyFPRQNJLKXOMTFM-DOTOQJQBSA-N
XLogP2.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
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-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-methylbutoxy)propanamide
CID 111661278
2-[2-(difluoromethoxy)phenyl]-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]acetamide
CID 111696975
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
3-hydroxy-N-[[2-(3-methylbutoxy)phenyl]methyl]piperidine-1-carboxamide
CID 110922264
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-phenylmethoxypropanamide
CID 60618262
2-(4-aminophenyl)-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 119759010
2-cyclopentylsulfonyl-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 60622067
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111630857
4-(methylamino)-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759011
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 111630637

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea (CID 111630851) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea is CC(C)CCOc1ccccc1CNC(=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-(3-methylbutoxy)phenyl]methyl]urea?
The InChIKey is FPRQNJLKXOMTFM-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)9-10-24-18-6-4-3-5-16(18)12-20-19(23)21-17-8-7-15(11-17)13-22/h3-8,14-15,17,22H,9-13H2,1-2H3,(H2,20,21,23)/t15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[2-(3-methylbutoxy)phenyl]methyl]urea has a molecular weight of 332.44 g/mol, XLogP of 2.85, 8 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-(3-methylbutoxy)phenyl]methyl]urea is sourced from PubChem (CID 111630851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).