1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea

C16H25ClN2O2 — CID 111499071

IUPAC1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
SMILESCCC(CC)(CCO)CNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyUHEXHYUQGCHSJU-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.33
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea

1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea (PubChem CID 111499071) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
PubChem CID111499071
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
SMILESCCC(CC)(CCO)CNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyUHEXHYUQGCHSJU-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
1-(2,2-diethyl-4-hydroxybutyl)-3-(furan-2-ylmethyl)urea
CID 111499070
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
1-[2-(aminomethyl)-2-ethylbutyl]-3-benzylurea
CID 106251034
N-(2-amino-2-ethylbutyl)-2-[(4-chlorophenyl)methylcarbamoylamino]acetamide;hydrochloride
CID 119641198
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea (CID 111499071) is 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea is CCC(CC)(CCO)CNC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The InChIKey is UHEXHYUQGCHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea has a molecular weight of 312.84 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea is sourced from PubChem (CID 111499071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).