4-methyl-3-(octadecanoylamino)benzoic acid

C26H43NO3 — CID 12800027

IUPAC4-methyl-3-(octadecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)27-24-21-23(26(29)30)20-19-22(24)2/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySRJFNRCYJYMIGG-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.89
Rot. Bonds18

About 4-methyl-3-(octadecanoylamino)benzoic acid

4-methyl-3-(octadecanoylamino)benzoic acid (PubChem CID 12800027) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 4-methyl-3-(octadecanoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(octadecanoylamino)benzoic acid
PubChem CID12800027
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name4-methyl-3-(octadecanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)27-24-21-23(26(29)30)20-19-22(24)2/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySRJFNRCYJYMIGG-UHFFFAOYSA-N
XLogP7.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.89
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

4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 119219410
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119219418
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(octadecanoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(octadecanoylamino)benzoic acid (CID 12800027) is 4-methyl-3-(octadecanoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(octadecanoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(octadecanoylamino)benzoic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(octadecanoylamino)benzoic acid?
The InChIKey is SRJFNRCYJYMIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)27-24-21-23(26(29)30)20-19-22(24)2/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-methyl-3-(octadecanoylamino)benzoic acid?
4-methyl-3-(octadecanoylamino)benzoic acid has a molecular weight of 417.63 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(octadecanoylamino)benzoic acid is sourced from PubChem (CID 12800027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).