1,1-dibutyl-3-[(4-methylphenyl)methyl]urea

C17H28N2O — CID 108899090

IUPAC1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
SMILESCCCCN(CCCC)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H28N2O/c1-4-6-12-19(13-7-5-2)17(20)18-14-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H,18,20)
InChIKeyWYSFLUGZBJVYDC-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.11
Rot. Bonds8

About 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea

1,1-dibutyl-3-[(4-methylphenyl)methyl]urea (PubChem CID 108899090) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
PubChem CID108899090
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
SMILESCCCCN(CCCC)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H28N2O/c1-4-6-12-19(13-7-5-2)17(20)18-14-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H,18,20)
InChIKeyWYSFLUGZBJVYDC-UHFFFAOYSA-N
XLogP4.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-bromophenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111106652
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea
CID 108874571
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[(4-methylphenyl)methyl]butanamide
CID 835678
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384
3-[(4-ethoxyphenyl)methyl]-1,1-dipropylurea
CID 108884488

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea (CID 108899090) is 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea is CCCCN(CCCC)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea?
The InChIKey is WYSFLUGZBJVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-6-12-19(13-7-5-2)17(20)18-14-16-10-8-15(3)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H,18,20).
What are the key properties of 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea?
1,1-dibutyl-3-[(4-methylphenyl)methyl]urea has a molecular weight of 276.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 108899090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).