4-(16-methylheptadecanoylamino)benzoic acid

C25H41NO3 — CID 139715383

IUPAC4-(16-methylheptadecanoylamino)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H41NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(27)26-23-19-17-22(18-20-23)25(28)29/h17-21H,3-16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDHKFMWASMYRVED-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.44
Rot. Bonds17

About 4-(16-methylheptadecanoylamino)benzoic acid

4-(16-methylheptadecanoylamino)benzoic acid (PubChem CID 139715383) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 4-(16-methylheptadecanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(16-methylheptadecanoylamino)benzoic acid
PubChem CID139715383
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name4-(16-methylheptadecanoylamino)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H41NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(27)26-23-19-17-22(18-20-23)25(28)29/h17-21H,3-16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDHKFMWASMYRVED-UHFFFAOYSA-N
XLogP7.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.44
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

6-methyl-N-[4-(2-methylpropanoyl)phenyl]heptanamide
CID 168735122
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
benzoic acid;16-methylheptadecanoic acid
CID 70376477
4-(4-methylpentylamino)benzoic acid
CID 63003341
2-(6-methylheptanoylamino)pyridine-4-carboxylic acid
CID 115273439
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
4-(6-methylheptyl)benzoic acid
CID 70349425
7-methyl-N-[2-[[2-[4-(2-methylpropyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]octanamide
CID 146406468

Frequently Asked Questions

What is the IUPAC name of 4-(16-methylheptadecanoylamino)benzoic acid?
The IUPAC name of 4-(16-methylheptadecanoylamino)benzoic acid (CID 139715383) is 4-(16-methylheptadecanoylamino)benzoic acid.
What is the SMILES notation for 4-(16-methylheptadecanoylamino)benzoic acid?
The canonical SMILES for 4-(16-methylheptadecanoylamino)benzoic acid is CC(C)CCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(16-methylheptadecanoylamino)benzoic acid?
The InChIKey is DHKFMWASMYRVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(27)26-23-19-17-22(18-20-23)25(28)29/h17-21H,3-16H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-(16-methylheptadecanoylamino)benzoic acid?
4-(16-methylheptadecanoylamino)benzoic acid has a molecular weight of 403.61 g/mol, XLogP of 7.44, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(16-methylheptadecanoylamino)benzoic acid is sourced from PubChem (CID 139715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).