1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

C15H23FN2O3 — CID 111473785

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCOc1ccc(NC(=O)NCCCC(C)(C)CO)cc1F
InChIInChI=1S/C15H23FN2O3/c1-15(2,10-19)7-4-8-17-14(20)18-11-5-6-13(21-3)12(16)9-11/h5-6,9,19H,4,7-8,10H2,1-3H3,(H2,17,18,20)
InChIKeyIEGMSKXMDXQZDI-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.75
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea

1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111473785) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111473785
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCOc1ccc(NC(=O)NCCCC(C)(C)CO)cc1F
InChIInChI=1S/C15H23FN2O3/c1-15(2,10-19)7-4-8-17-14(20)18-11-5-6-13(21-3)12(16)9-11/h5-6,9,19H,4,7-8,10H2,1-3H3,(H2,17,18,20)
InChIKeyIEGMSKXMDXQZDI-UHFFFAOYSA-N
XLogP2.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
2-bromo-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 114327553
1-(3-fluoro-4-methoxyphenyl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 51082657
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111474294
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111472690
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111473785) is 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is COc1ccc(NC(=O)NCCCC(C)(C)CO)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is IEGMSKXMDXQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-15(2,10-19)7-4-8-17-14(20)18-11-5-6-13(21-3)12(16)9-11/h5-6,9,19H,4,7-8,10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 298.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111473785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).