2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid

C16H23NO3 — CID 45126619

IUPAC2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-4-5-13(16(19)20)8-11-15(18)17-14-9-6-12(2)7-10-14/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYXDXZFJFUPGYAW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.60
Rot. Bonds8

About 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid

2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid (PubChem CID 45126619) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
PubChem CID45126619
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-4-5-13(16(19)20)8-11-15(18)17-14-9-6-12(2)7-10-14/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYXDXZFJFUPGYAW-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)pentanamide
CID 3662375
3-(4-carboxyoctanoylamino)benzoic acid
CID 5221641
5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid
CID 112517527
2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 82043438
N-[4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837141
N-(4-methylphenyl)-4-(pentanoylamino)benzamide
CID 4630697
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
3-[butyl(methyl)amino]-N-(4-methylphenyl)propanamide;oxalic acid
CID 171154464
(2R)-N-butyl-2-ethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 7330763
2-ethylhexanoic acid;toluene
CID 67379128
7-methyl-N-(4-methylphenyl)-8-oxononanamide
CID 86156730
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid?
The IUPAC name of 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid (CID 45126619) is 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid.
What is the SMILES notation for 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid?
The canonical SMILES for 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid is CCCCC(CCC(=O)Nc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid?
The InChIKey is YXDXZFJFUPGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-13(16(19)20)8-11-15(18)17-14-9-6-12(2)7-10-14/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid?
2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid is sourced from PubChem (CID 45126619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).