N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide

C25H22N6O — CID 22432202

IUPACN-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4n4cnnc34)c2)cc1
InChIInChI=1S/C25H22N6O/c1-17-9-11-18(12-10-17)13-14-26-25(32)19-5-4-6-20(15-19)28-23-24-30-27-16-31(24)22-8-3-2-7-21(22)29-23/h2-12,15-16H,13-14H2,1H3,(H,26,32)(H,28,29)
InChIKeyOSUVEMITRUMROP-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.30
Rot. Bonds6

About N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide

N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide (PubChem CID 22432202) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide
PubChem CID22432202
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC NameN-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4n4cnnc34)c2)cc1
InChIInChI=1S/C25H22N6O/c1-17-9-11-18(12-10-17)13-14-26-25(32)19-5-4-6-20(15-19)28-23-24-30-27-16-31(24)22-8-3-2-7-21(22)29-23/h2-12,15-16H,13-14H2,1H3,(H,26,32)(H,28,29)
InChIKeyOSUVEMITRUMROP-UHFFFAOYSA-N
XLogP4.30
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide
CID 22432664
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
CID 22432233
8-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 20880203
3-(carbamoylamino)-N-[2-(4-methylphenyl)ethyl]benzamide
CID 134691241
N-[2-(cyclohexen-1-yl)ethyl]-3-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
CID 20914356
N-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 5295767
4-(2-methylphenyl)-N-(3-phenylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 118952806
propyl 4-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzoate
CID 20880184
4-[([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)methyl]benzoic acid
CID 20880177
3-(1-benzylbenzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 90040181
N-[2-[1-(2-amino-2-oxoethyl)benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 17030842
4-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976528

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide (CID 22432202) is N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide is Cc1ccc(CCNC(=O)c2cccc(Nc3nc4ccccc4n4cnnc34)c2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide?
The InChIKey is OSUVEMITRUMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-17-9-11-18(12-10-17)13-14-26-25(32)19-5-4-6-20(15-19)28-23-24-30-27-16-31(24)22-8-3-2-7-21(22)29-23/h2-12,15-16H,13-14H2,1H3,(H,26,32)(H,28,29).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide?
N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-3-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylamino)benzamide is sourced from PubChem (CID 22432202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).