1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C16H25ClN2O2 — CID 111505637

IUPAC1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-16(2,9-11-20)12-19-15(21)18-10-3-4-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyICDVTYODIJSPMT-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.98
Rot. Bonds8

About 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111505637) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111505637
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-16(2,9-11-20)12-19-15(21)18-10-3-4-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyICDVTYODIJSPMT-UHFFFAOYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505788
1-[4-(4-chlorophenyl)butyl]-3-propylurea
CID 110357504
1-[2-(4-chlorophenyl)ethyl]-3-(5-hydroxypentyl)urea
CID 108891921
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504992
1-[2-(4-chlorophenyl)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108891914
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
3-(4-ethylphenyl)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 103772275
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
(E)-3-(4-tert-butylphenyl)-N-[3-(4-chlorophenyl)propyl]prop-2-enamide
CID 99998129
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
CID 111499071

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111505637) is 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)NCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is ICDVTYODIJSPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-16(2,9-11-20)12-19-15(21)18-10-3-4-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 312.84 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111505637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).