N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide

C18H18N4O4 — CID 3718203

IUPACN-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide
SMILESNc1ccccc1NC(=O)c1nc2ccccc2nc1C(O)C(O)CO
InChIInChI=1S/C18H18N4O4/c19-10-5-1-2-6-11(10)22-18(26)16-15(17(25)14(24)9-23)20-12-7-3-4-8-13(12)21-16/h1-8,14,17,23-25H,9,19H2,(H,22,26)
InChIKeySFSYCEFNBLAIPE-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.85
Rot. Bonds5

About N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide

N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide (PubChem CID 3718203) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide
PubChem CID3718203
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide
SMILESNc1ccccc1NC(=O)c1nc2ccccc2nc1C(O)C(O)CO
InChIInChI=1S/C18H18N4O4/c19-10-5-1-2-6-11(10)22-18(26)16-15(17(25)14(24)9-23)20-12-7-3-4-8-13(12)21-16/h1-8,14,17,23-25H,9,19H2,(H,22,26)
InChIKeySFSYCEFNBLAIPE-UHFFFAOYSA-N
XLogP0.85
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-N-(2-aminophenyl)-2,3,4,5,6,7-hexahydroxyheptanamide
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N-(2-aminophenyl)-4-[(1-propylbenzimidazol-2-yl)amino]benzamide
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N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
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2-(2-aminoanilino)propanoic acid
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N-(2-aminophenyl)-3,3-diphenylpropanamide
CID 28866940
(2R,3S,4S)-5-(2-aminoanilino)pentane-1,2,3,4-tetrol
CID 25169850
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide (CID 3718203) is N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide is Nc1ccccc1NC(=O)c1nc2ccccc2nc1C(O)C(O)CO.
What is the InChIKey of N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide?
The InChIKey is SFSYCEFNBLAIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c19-10-5-1-2-6-11(10)22-18(26)16-15(17(25)14(24)9-23)20-12-7-3-4-8-13(12)21-16/h1-8,14,17,23-25H,9,19H2,(H,22,26).
What are the key properties of N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide?
N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-(1,2,3-trihydroxypropyl)quinoxaline-2-carboxamide is sourced from PubChem (CID 3718203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).