N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

C28H30N8O — CID 144591396

IUPACN-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCCCN(CCNc1ccc(C)cc1C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIInChI=1S/C28H30N8O/c1-4-16-35(17-15-29-23-14-9-19(2)18-20(23)3)28(37)21-10-12-22(13-11-21)30-26-27-32-33-34-36(27)25-8-6-5-7-24(25)31-26/h5-14,18,29H,4,15-17H2,1-3H3,(H,30,31)
InChIKeySGQKZISQJCZZSH-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.00
Rot. Bonds9

About N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide

N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (PubChem CID 144591396) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
PubChem CID144591396
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC NameN-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
SMILESCCCN(CCNc1ccc(C)cc1C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIInChI=1S/C28H30N8O/c1-4-16-35(17-15-29-23-14-9-19(2)18-20(23)3)28(37)21-10-12-22(13-11-21)30-26-27-32-33-34-36(27)25-8-6-5-7-24(25)31-26/h5-14,18,29H,4,15-17H2,1-3H3,(H,30,31)
InChIKeySGQKZISQJCZZSH-UHFFFAOYSA-N
XLogP5.00
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The IUPAC name of N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide (CID 144591396) is N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The canonical SMILES for N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is CCCN(CCNc1ccc(C)cc1C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1.
What is the InChIKey of N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
The InChIKey is SGQKZISQJCZZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-4-16-35(17-15-29-23-14-9-19(2)18-20(23)3)28(37)21-10-12-22(13-11-21)30-26-27-32-33-34-36(27)25-8-6-5-7-24(25)31-26/h5-14,18,29H,4,15-17H2,1-3H3,(H,30,31).
What are the key properties of N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide?
N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylanilino)ethyl]-N-propyl-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide is sourced from PubChem (CID 144591396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).