4-(1-carboxypentadecylamino)benzoic acid

C23H37NO4 — CID 57200267

IUPAC4-(1-carboxypentadecylamino)benzoic acid
SMILESCCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(23(27)28)24-20-17-15-19(16-18-20)22(25)26/h15-18,21,24H,2-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyVFZASZAJHOLMLN-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.34
Rot. Bonds17

About 4-(1-carboxypentadecylamino)benzoic acid

4-(1-carboxypentadecylamino)benzoic acid (PubChem CID 57200267) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 4-(1-carboxypentadecylamino)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxypentadecylamino)benzoic acid
PubChem CID57200267
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name4-(1-carboxypentadecylamino)benzoic acid
SMILESCCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(23(27)28)24-20-17-15-19(16-18-20)22(25)26/h15-18,21,24H,2-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyVFZASZAJHOLMLN-UHFFFAOYSA-N
XLogP6.34
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylanilino)nonanoic acid
CID 63524441
2-(4-bromoanilino)octanoic acid
CID 55223557
2-(4-methylanilino)heptanoic acid
CID 54889807
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-(4-methylsulfanylanilino)hexanoic acid
CID 103232532
2-(4-octanoylanilino)decanoate
CID 140615243
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
2-(3-methylanilino)heptanoic acid
CID 54890661
methyl 2-anilinooctanoate
CID 54889679
ethyl (2R)-2-anilinotridecanoate
CID 155931058
2-anilinoheptanamide
CID 61005049

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypentadecylamino)benzoic acid?
The IUPAC name of 4-(1-carboxypentadecylamino)benzoic acid (CID 57200267) is 4-(1-carboxypentadecylamino)benzoic acid.
What is the SMILES notation for 4-(1-carboxypentadecylamino)benzoic acid?
The canonical SMILES for 4-(1-carboxypentadecylamino)benzoic acid is CCCCCCCCCCCCCCC(Nc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-(1-carboxypentadecylamino)benzoic acid?
The InChIKey is VFZASZAJHOLMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(23(27)28)24-20-17-15-19(16-18-20)22(25)26/h15-18,21,24H,2-14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(1-carboxypentadecylamino)benzoic acid?
4-(1-carboxypentadecylamino)benzoic acid has a molecular weight of 391.55 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypentadecylamino)benzoic acid is sourced from PubChem (CID 57200267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).