N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide

C16H23NO2 — CID 110295011

IUPACN-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCC(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)10-11-17-16(19)9-8-15(18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)
InChIKeyOJEHHYHFUKAJTC-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.12
Rot. Bonds7

About N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide

N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 110295011) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID110295011
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCC(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)10-11-17-16(19)9-8-15(18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)
InChIKeyOJEHHYHFUKAJTC-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108540657
ethyl N-[4-methyl-1-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentan-2-yl]carbamate
CID 55654909
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539580
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108539714
4-(4-methylphenyl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594245
4-(2,5-dimethylphenyl)-N-(3-hydroxybutyl)-4-oxobutanamide
CID 111428870
N-(2-aminoethyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119384014

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide (CID 110295011) is N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCC(C)C)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is OJEHHYHFUKAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)10-11-17-16(19)9-8-15(18)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19).
What are the key properties of N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide?
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 261.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 110295011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).