4-(henicosanoylamino)-3-methylbenzoic acid

C29H49NO3 — CID 12800016

IUPAC4-(henicosanoylamino)-3-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C29H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-23-22-26(29(32)33)24-25(27)2/h22-24H,3-21H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyMOQLXRZSCDHHRJ-UHFFFAOYSA-N
MW459.72 g/mol
LogP9.06
Rot. Bonds21

About 4-(henicosanoylamino)-3-methylbenzoic acid

4-(henicosanoylamino)-3-methylbenzoic acid (PubChem CID 12800016) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 4-(henicosanoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(henicosanoylamino)-3-methylbenzoic acid
PubChem CID12800016
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name4-(henicosanoylamino)-3-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C29H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-23-22-26(29(32)33)24-25(27)2/h22-24H,3-21H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyMOQLXRZSCDHHRJ-UHFFFAOYSA-N
XLogP9.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 59.06
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-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-formyl-2-methylphenyl)dodecanamide
CID 54174472
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
CID 17341392
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251

Frequently Asked Questions

What is the IUPAC name of 4-(henicosanoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(henicosanoylamino)-3-methylbenzoic acid (CID 12800016) is 4-(henicosanoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(henicosanoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(henicosanoylamino)-3-methylbenzoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(henicosanoylamino)-3-methylbenzoic acid?
The InChIKey is MOQLXRZSCDHHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-23-22-26(29(32)33)24-25(27)2/h22-24H,3-21H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-(henicosanoylamino)-3-methylbenzoic acid?
4-(henicosanoylamino)-3-methylbenzoic acid has a molecular weight of 459.72 g/mol, XLogP of 9.06, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(henicosanoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 12800016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).