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

C13H13FN4O3 — CID 107496656

IUPAC3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESNCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H13FN4O3/c14-9-2-1-8(13(20)21)5-10(9)17-12(19)11-6-18(4-3-15)7-16-11/h1-2,5-7H,3-4,15H2,(H,17,19)(H,20,21)
InChIKeyDCRVDWREENBING-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.93
Rot. Bonds5

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

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid (PubChem CID 107496656) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
PubChem CID107496656
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESNCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H13FN4O3/c14-9-2-1-8(13(20)21)5-10(9)17-12(19)11-6-18(4-3-15)7-16-11/h1-2,5-7H,3-4,15H2,(H,17,19)(H,20,21)
InChIKeyDCRVDWREENBING-UHFFFAOYSA-N
XLogP0.93
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-hydroxybenzoic acid
CID 107499979
1-(2-aminoethyl)-N-(5-bromo-2-fluorophenyl)imidazole-4-carboxamide
CID 107496029
1-(2-aminoethyl)-N-(3-fluoro-4-pyridinyl)imidazole-4-carboxamide
CID 107595032
1-(2-aminoethyl)-N-(5-chloro-2-cyanophenyl)imidazole-4-carboxamide
CID 107496291
1-(2-aminoethyl)-N-(4-iodophenyl)imidazole-4-carboxamide
CID 107495861
1-(2-aminoethyl)-N-(3-carbamoylphenyl)imidazole-4-carboxamide
CID 107497777
4-fluoro-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638170
1-(2-aminoethyl)-N-(3-chloro-2-methylphenyl)imidazole-4-carboxamide
CID 107495632
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
1-(2-aminoethyl)-N-(2-propylphenyl)imidazole-4-carboxamide
CID 107496371
1-(2-aminoethyl)-N-(2-hydroxy-3-methylphenyl)imidazole-4-carboxamide
CID 107499209
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-fluorobenzoic acid?
The IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid (CID 107496656) is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid is NCCn1cnc(C(=O)Nc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The InChIKey is DCRVDWREENBING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c14-9-2-1-8(13(20)21)5-10(9)17-12(19)11-6-18(4-3-15)7-16-11/h1-2,5-7H,3-4,15H2,(H,17,19)(H,20,21).
What are the key properties of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid?
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 292.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 107496656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).