2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid

C13H18N2O3 — CID 113431497

IUPAC2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
SMILESNCCCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c14-7-3-4-8-15-12(16)9-10-5-1-2-6-11(10)13(17)18/h1-2,5-6H,3-4,7-9,14H2,(H,15,16)(H,17,18)
InChIKeyHMRDVHXWJZFIMP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.78
Rot. Bonds7

About 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid

2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid (PubChem CID 113431497) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
PubChem CID113431497
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
SMILESNCCCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c14-7-3-4-8-15-12(16)9-10-5-1-2-6-11(10)13(17)18/h1-2,5-6H,3-4,7-9,14H2,(H,15,16)(H,17,18)
InChIKeyHMRDVHXWJZFIMP-UHFFFAOYSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.78
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-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
N-(4-aminobutyl)-2-(2-methylphenyl)acetamide
CID 60893782
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
N-(4-aminobutyl)-2-naphthalen-1-ylacetamide
CID 14751500
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
2-[2-[2-(cyclopropanecarbonylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 115923610
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid (CID 113431497) is 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid is NCCCCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid?
The InChIKey is HMRDVHXWJZFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-7-3-4-8-15-12(16)9-10-5-1-2-6-11(10)13(17)18/h1-2,5-6H,3-4,7-9,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid?
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 113431497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).