1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea

C24H31Cl3N2O — CID 15137622

IUPAC1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCc1ccc(CN(CCC(C)(C)C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H31Cl3N2O/c1-5-6-7-17-8-10-18(11-9-17)16-29(13-12-24(2,3)4)23(30)28-22-20(26)14-19(25)15-21(22)27/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,30)
InChIKeyLMYBJKJMHSVBJH-UHFFFAOYSA-N
MW469.88 g/mol
LogP8.46
Rot. Bonds8

About 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea

1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea (PubChem CID 15137622) has the molecular formula C24H31Cl3N2O and a molecular weight of 469.88 g/mol. Its IUPAC name is 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea
PubChem CID15137622
Molecular FormulaC24H31Cl3N2O
Molecular Weight469.88 g/mol
Exact Mass468.15
IUPAC Name1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCc1ccc(CN(CCC(C)(C)C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H31Cl3N2O/c1-5-6-7-17-8-10-18(11-9-17)16-29(13-12-24(2,3)4)23(30)28-22-20(26)14-19(25)15-21(22)27/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,30)
InChIKeyLMYBJKJMHSVBJH-UHFFFAOYSA-N
XLogP8.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929
1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
CID 15020210
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
CID 15137610
2-[carboxymethyl-[(2,4,6-trichlorophenyl)carbamoyl]amino]acetic acid
CID 63646935
3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 42709219
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
CID 15137604
(2,4,6-trichlorophenyl) 4-butylbenzoate
CID 91723724
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea
CID 57103881
(2R)-2-ethyl-N-(2,4,6-trichlorophenyl)hexanamide
CID 40563643
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea (CID 15137622) is 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea is CCCCc1ccc(CN(CCC(C)(C)C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is LMYBJKJMHSVBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl3N2O/c1-5-6-7-17-8-10-18(11-9-17)16-29(13-12-24(2,3)4)23(30)28-22-20(26)14-19(25)15-21(22)27/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,30).
What are the key properties of 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea?
1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 469.88 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)methyl]-1-(3,3-dimethylbutyl)-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 15137622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).