3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid

C13H14N4O4 — CID 107499979

IUPAC3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid
SMILESNCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C13H14N4O4/c14-3-4-17-6-10(15-7-17)12(19)16-9-5-8(13(20)21)1-2-11(9)18/h1-2,5-7,18H,3-4,14H2,(H,16,19)(H,20,21)
InChIKeyZMGFRTFYCPOKJG-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.50
Rot. Bonds5

About 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid (PubChem CID 107499979) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid
PubChem CID107499979
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid
SMILESNCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2O)c1
InChIInChI=1S/C13H14N4O4/c14-3-4-17-6-10(15-7-17)12(19)16-9-5-8(13(20)21)1-2-11(9)18/h1-2,5-7,18H,3-4,14H2,(H,16,19)(H,20,21)
InChIKeyZMGFRTFYCPOKJG-UHFFFAOYSA-N
XLogP0.50
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 107496656
5-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 107497446
1-(2-aminoethyl)-N-(5-chloro-2-cyanophenyl)imidazole-4-carboxamide
CID 107496291
1-(2-aminoethyl)-N-(5-bromo-2-fluorophenyl)imidazole-4-carboxamide
CID 107496029
1-(2-aminoethyl)-N-(2-hydroxy-3-methylphenyl)imidazole-4-carboxamide
CID 107499209
1-(2-aminoethyl)-N-(4-iodophenyl)imidazole-4-carboxamide
CID 107495861
1-(2-aminoethyl)-N-(3-carbamoylphenyl)imidazole-4-carboxamide
CID 107497777
1-(2-aminoethyl)-N-(3-fluoro-4-pyridinyl)imidazole-4-carboxamide
CID 107595032
1-(2-aminoethyl)-N-(3-hydroxy-6-methyl-2-pyridinyl)imidazole-4-carboxamide
CID 107499624
1-(2-aminoethyl)-N-(3-chloro-2-methylphenyl)imidazole-4-carboxamide
CID 107495632
1-(2-aminoethyl)-N-(2-propylphenyl)imidazole-4-carboxamide
CID 107496371
1-(2-aminoethyl)-N-(2-methoxy-5-methylphenyl)imidazole-4-carboxamide
CID 107495666

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid (CID 107499979) is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid is NCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2O)c1.
What is the InChIKey of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid?
The InChIKey is ZMGFRTFYCPOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-3-4-17-6-10(15-7-17)12(19)16-9-5-8(13(20)21)1-2-11(9)18/h1-2,5-7,18H,3-4,14H2,(H,16,19)(H,20,21).
What are the key properties of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid?
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107499979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).