2-(hexadecanoylamino)-3-methylbenzoic acid

C24H39NO3 — CID 12800042

IUPAC2-(hexadecanoylamino)-3-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-23-20(2)17-16-18-21(23)24(27)28/h16-18H,3-15,19H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLOGCRVVJNPKDKZ-UHFFFAOYSA-N
MW389.58 g/mol
LogP7.11
Rot. Bonds16

About 2-(hexadecanoylamino)-3-methylbenzoic acid

2-(hexadecanoylamino)-3-methylbenzoic acid (PubChem CID 12800042) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-3-methylbenzoic acid
PubChem CID12800042
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name2-(hexadecanoylamino)-3-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-23-20(2)17-16-18-21(23)24(27)28/h16-18H,3-15,19H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLOGCRVVJNPKDKZ-UHFFFAOYSA-N
XLogP7.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
N-(2-ethyl-6-methylphenyl)tetradecanamide
CID 54789893
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
1-(dodecanoylamino)naphthalene-2-carboxylic acid
CID 21470620
2-(hexacosanoylamino)benzoic acid
CID 123304158
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 86980028
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
N-(2,3-dimethylphenyl)dodecanamide
CID 4198682

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(hexadecanoylamino)-3-methylbenzoic acid (CID 12800042) is 2-(hexadecanoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-3-methylbenzoic acid is CCCCCCCCCCCCCCCC(=O)Nc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)-3-methylbenzoic acid?
The InChIKey is LOGCRVVJNPKDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-23-20(2)17-16-18-21(23)24(27)28/h16-18H,3-15,19H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-(hexadecanoylamino)-3-methylbenzoic acid?
2-(hexadecanoylamino)-3-methylbenzoic acid has a molecular weight of 389.58 g/mol, XLogP of 7.11, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 12800042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).