1,1-dibutyl-3-(3,4-dimethylphenyl)urea

C17H28N2O — CID 3456501

IUPAC1,1-dibutyl-3-(3,4-dimethylphenyl)urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C17H28N2O/c1-5-7-11-19(12-8-6-2)17(20)18-16-10-9-14(3)15(4)13-16/h9-10,13H,5-8,11-12H2,1-4H3,(H,18,20)
InChIKeyAIYSSRSKDGVHAF-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.74
Rot. Bonds7

About 1,1-dibutyl-3-(3,4-dimethylphenyl)urea

1,1-dibutyl-3-(3,4-dimethylphenyl)urea (PubChem CID 3456501) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1,1-dibutyl-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1,1-dibutyl-3-(3,4-dimethylphenyl)urea
PubChem CID3456501
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1,1-dibutyl-3-(3,4-dimethylphenyl)urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C17H28N2O/c1-5-7-11-19(12-8-6-2)17(20)18-16-10-9-14(3)15(4)13-16/h9-10,13H,5-8,11-12H2,1-4H3,(H,18,20)
InChIKeyAIYSSRSKDGVHAF-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1,1-dibutyl-3-(3,4-dimethylphenyl)urea (CID 3456501) is 1,1-dibutyl-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1,1-dibutyl-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1,1-dibutyl-3-(3,4-dimethylphenyl)urea is CCCCN(CCCC)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1,1-dibutyl-3-(3,4-dimethylphenyl)urea?
The InChIKey is AIYSSRSKDGVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-5-7-11-19(12-8-6-2)17(20)18-16-10-9-14(3)15(4)13-16/h9-10,13H,5-8,11-12H2,1-4H3,(H,18,20).
What are the key properties of 1,1-dibutyl-3-(3,4-dimethylphenyl)urea?
1,1-dibutyl-3-(3,4-dimethylphenyl)urea has a molecular weight of 276.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 3456501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).