N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide

C18H17N3O3 — CID 78820322

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cncn1-c1ccccc1
InChIInChI=1S/C18H17N3O3/c22-16-7-6-13(10-17(16)23)8-9-20-18(24)15-11-19-12-21(15)14-4-2-1-3-5-14/h1-7,10-12,22-23H,8-9H2,(H,20,24)
InChIKeyFFEDNSCICVTIIX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.26
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide (PubChem CID 78820322) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide
PubChem CID78820322
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cncn1-c1ccccc1
InChIInChI=1S/C18H17N3O3/c22-16-7-6-13(10-17(16)23)8-9-20-18(24)15-11-19-12-21(15)14-4-2-1-3-5-14/h1-7,10-12,22-23H,8-9H2,(H,20,24)
InChIKeyFFEDNSCICVTIIX-UHFFFAOYSA-N
XLogP2.26
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-3-phenylimidazole-4-carboxamide
CID 106843413
N-[2-(cyclohexen-1-yl)ethyl]-3-phenylimidazole-4-carboxamide
CID 9118961
N-ethyl-3-phenylimidazole-4-carboxamide
CID 47109591
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
7-[(3-phenylimidazole-4-carbonyl)amino]heptanoic acid
CID 75414767
2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid
CID 80536971
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-phenylimidazole-4-carboxamide
CID 17401011
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
CID 27708220
3-phenyl-N-phenylmethoxyimidazole-4-carboxamide
CID 17426431
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-phenylimidazole-4-carboxylate
CID 18192289
N-(3-amino-2-methylpropyl)-3-phenylimidazole-4-carboxamide
CID 119996977
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide (CID 78820322) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1cncn1-c1ccccc1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide?
The InChIKey is FFEDNSCICVTIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-16-7-6-13(10-17(16)23)8-9-20-18(24)15-11-19-12-21(15)14-4-2-1-3-5-14/h1-7,10-12,22-23H,8-9H2,(H,20,24).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 78820322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).