4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid

C13H16N4O3 — CID 20981126

IUPAC4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCO)=NNC2=NCCN2)cc1
InChIInChI=1S/C13H16N4O3/c18-8-5-11(16-17-13-14-6-7-15-13)9-1-3-10(4-2-9)12(19)20/h1-4,18H,5-8H2,(H,19,20)(H2,14,15,17)
InChIKeyNOXUASJRJDKJFQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.02
Rot. Bonds5

About 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid

4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid (PubChem CID 20981126) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid
PubChem CID20981126
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCO)=NNC2=NCCN2)cc1
InChIInChI=1S/C13H16N4O3/c18-8-5-11(16-17-13-14-6-7-15-13)9-1-3-10(4-2-9)12(19)20/h1-4,18H,5-8H2,(H,19,20)(H2,14,15,17)
InChIKeyNOXUASJRJDKJFQ-UHFFFAOYSA-N
XLogP0.02
TPSA106.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)benzenecarbohydrazonoyl chloride
CID 131877341
1-(4-acetylphenyl)-3-[4-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91194041
N-[(Z)-1-[4-[4-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 110177423
4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
CID 70532179
4-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid;hydroiodide
CID 6519041
N-[1-[6-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 171131715
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
CID 139056648
2-(2-hydroxyethylamino)ethanol;terephthalic acid
CID 70636860
3-(diethylamino)-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one;hydroiodide
CID 3063152
[3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-7-methyl-1,2-dihydroinden-4-yl] acetate
CID 70619508
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
CID 146265325
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid (CID 20981126) is 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid is O=C(O)c1ccc(C(CCO)=NNC2=NCCN2)cc1.
What is the InChIKey of 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid?
The InChIKey is NOXUASJRJDKJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-8-5-11(16-17-13-14-6-7-15-13)9-1-3-10(4-2-9)12(19)20/h1-4,18H,5-8H2,(H,19,20)(H2,14,15,17).
What are the key properties of 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid?
4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-(2-hydroxyethyl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 20981126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).