1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea

C27H32N2O — CID 71318039

IUPAC1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea
SMILESCCCCN(Cc1ccccc1)C(=O)N(Cc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C27H32N2O/c1-4-5-18-28(20-24-12-8-6-9-13-24)27(30)29(21-25-14-10-7-11-15-25)26-17-16-22(2)19-23(26)3/h6-17,19H,4-5,18,20-21H2,1-3H3
InChIKeyNQYIWBNNPHOSSX-UHFFFAOYSA-N
MW400.57 g/mol
LogP6.73
Rot. Bonds8

About 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea

1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea (PubChem CID 71318039) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea
PubChem CID71318039
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea
SMILESCCCCN(Cc1ccccc1)C(=O)N(Cc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C27H32N2O/c1-4-5-18-28(20-24-12-8-6-9-13-24)27(30)29(21-25-14-10-7-11-15-25)26-17-16-22(2)19-23(26)3/h6-17,19H,4-5,18,20-21H2,1-3H3
InChIKeyNQYIWBNNPHOSSX-UHFFFAOYSA-N
XLogP6.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N-benzyl-N-butylpropanamide
CID 12502571
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
N-benzyl-N-(2-iodo-4-methylphenyl)acetamide
CID 11079043
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
3-(N-acetyl-2,4-dimethylanilino)-N-butyl-N-methylpropanamide
CID 113124190
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689381
N-benzyl-N-butyl-1-methylcyclohexa-2,5-diene-1-carboxamide
CID 11022412
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
N-benzyl-N-butyl-2-iodobenzamide
CID 141495475

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea (CID 71318039) is 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea is CCCCN(Cc1ccccc1)C(=O)N(Cc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea?
The InChIKey is NQYIWBNNPHOSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-4-5-18-28(20-24-12-8-6-9-13-24)27(30)29(21-25-14-10-7-11-15-25)26-17-16-22(2)19-23(26)3/h6-17,19H,4-5,18,20-21H2,1-3H3.
What are the key properties of 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea?
1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea has a molecular weight of 400.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-1-butyl-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 71318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).