1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea

C28H34N2O — CID 15137604

IUPAC1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
SMILESCCCCc1ccc(CN(Cc2ccccc2)C(=O)Nc2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C28H34N2O/c1-5-6-10-24-13-15-26(16-14-24)20-30(19-25-11-8-7-9-12-25)28(31)29-27-18-22(3)21(2)17-23(27)4/h7-9,11-18H,5-6,10,19-20H2,1-4H3,(H,29,31)
InChIKeyJXJKOOUNIHTFDJ-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.19
Rot. Bonds8

About 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea

1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea (PubChem CID 15137604) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
PubChem CID15137604
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
SMILESCCCCc1ccc(CN(Cc2ccccc2)C(=O)Nc2cc(C)c(C)cc2C)cc1
InChIInChI=1S/C28H34N2O/c1-5-6-10-24-13-15-26(16-14-24)20-30(19-25-11-8-7-9-12-25)28(31)29-27-18-22(3)21(2)17-23(27)4/h7-9,11-18H,5-6,10,19-20H2,1-4H3,(H,29,31)
InChIKeyJXJKOOUNIHTFDJ-UHFFFAOYSA-N
XLogP7.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
butylbenzene;carbonic acid
CID 158278492
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
1,1-dibenzyl-3-(2-sulfanylphenyl)urea
CID 108886407
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
1-benzyl-1-(2-hydroxyethyl)-3-(2-propylphenyl)urea
CID 110896766
1-benzyl-3-phenyl-1-propylurea
CID 78786424

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea?
The IUPAC name of 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea (CID 15137604) is 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea?
The canonical SMILES for 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea is CCCCc1ccc(CN(Cc2ccccc2)C(=O)Nc2cc(C)c(C)cc2C)cc1.
What is the InChIKey of 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea?
The InChIKey is JXJKOOUNIHTFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O/c1-5-6-10-24-13-15-26(16-14-24)20-30(19-25-11-8-7-9-12-25)28(31)29-27-18-22(3)21(2)17-23(27)4/h7-9,11-18H,5-6,10,19-20H2,1-4H3,(H,29,31).
What are the key properties of 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea?
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea has a molecular weight of 414.59 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea is sourced from PubChem (CID 15137604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).