4-(2-acetamidotetradecylamino)benzoic acid

C23H38N2O3 — CID 57089067

IUPAC4-(2-acetamidotetradecylamino)benzoic acid
SMILESCCCCCCCCCCCCC(CNc1ccc(C(=O)O)cc1)NC(C)=O
InChIInChI=1S/C23H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(25-19(2)26)18-24-21-16-14-20(15-17-21)23(27)28/h14-17,22,24H,3-13,18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVLLLAXWGOBXDLH-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.61
Rot. Bonds16

About 4-(2-acetamidotetradecylamino)benzoic acid

4-(2-acetamidotetradecylamino)benzoic acid (PubChem CID 57089067) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-(2-acetamidotetradecylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-acetamidotetradecylamino)benzoic acid
PubChem CID57089067
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name4-(2-acetamidotetradecylamino)benzoic acid
SMILESCCCCCCCCCCCCC(CNc1ccc(C(=O)O)cc1)NC(C)=O
InChIInChI=1S/C23H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(25-19(2)26)18-24-21-16-14-20(15-17-21)23(27)28/h14-17,22,24H,3-13,18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVLLLAXWGOBXDLH-UHFFFAOYSA-N
XLogP5.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidotetradecylamino)benzoic acid?
The IUPAC name of 4-(2-acetamidotetradecylamino)benzoic acid (CID 57089067) is 4-(2-acetamidotetradecylamino)benzoic acid.
What is the SMILES notation for 4-(2-acetamidotetradecylamino)benzoic acid?
The canonical SMILES for 4-(2-acetamidotetradecylamino)benzoic acid is CCCCCCCCCCCCC(CNc1ccc(C(=O)O)cc1)NC(C)=O.
What is the InChIKey of 4-(2-acetamidotetradecylamino)benzoic acid?
The InChIKey is VLLLAXWGOBXDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(25-19(2)26)18-24-21-16-14-20(15-17-21)23(27)28/h14-17,22,24H,3-13,18H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2-acetamidotetradecylamino)benzoic acid?
4-(2-acetamidotetradecylamino)benzoic acid has a molecular weight of 390.57 g/mol, XLogP of 5.61, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidotetradecylamino)benzoic acid is sourced from PubChem (CID 57089067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).