5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid

C14H19N3O4 — CID 62836110

IUPAC5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
SMILESCCNCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-15-7-6-13(19)17-12-5-4-10(16-9(2)18)8-11(12)14(20)21/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyQSWIRMCXLXASRB-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.28
Rot. Bonds7

About 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid

5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid (PubChem CID 62836110) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
PubChem CID62836110
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
SMILESCCNCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-15-7-6-13(19)17-12-5-4-10(16-9(2)18)8-11(12)14(20)21/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyQSWIRMCXLXASRB-UHFFFAOYSA-N
XLogP1.28
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
2-chloro-5-[3-(ethylamino)propanoylamino]-N-methylbenzamide
CID 62835283
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
CID 63653512
3-(ethylamino)-N-naphthalen-2-ylpropanamide
CID 62833227

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid?
The IUPAC name of 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid (CID 62836110) is 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid?
The canonical SMILES for 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid is CCNCCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid?
The InChIKey is QSWIRMCXLXASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-15-7-6-13(19)17-12-5-4-10(16-9(2)18)8-11(12)14(20)21/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid?
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 62836110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).