2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide

C25H28Cl2N6O — CID 166626675

IUPAC2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C25H28Cl2N6O/c1-31(2)25(34)16-3-8-21-22(14-16)30-24(23(29-21)28-19-5-6-19)33-11-9-32(10-12-33)15-17-13-18(26)4-7-20(17)27/h3-4,7-8,13-14,19H,5-6,9-12,15H2,1-2H3,(H,28,29)
InChIKeyZRJUZVAOHUELSK-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.53
Rot. Bonds6

About 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide

2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide (PubChem CID 166626675) has the molecular formula C25H28Cl2N6O and a molecular weight of 499.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide
PubChem CID166626675
Molecular FormulaC25H28Cl2N6O
Molecular Weight499.45 g/mol
Exact Mass498.17
IUPAC Name2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C25H28Cl2N6O/c1-31(2)25(34)16-3-8-21-22(14-16)30-24(23(29-21)28-19-5-6-19)33-11-9-32(10-12-33)15-17-13-18(26)4-7-20(17)27/h3-4,7-8,13-14,19H,5-6,9-12,15H2,1-2H3,(H,28,29)
InChIKeyZRJUZVAOHUELSK-UHFFFAOYSA-N
XLogP4.53
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide (CID 166626675) is 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide is CN(C)C(=O)c1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide?
The InChIKey is ZRJUZVAOHUELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O/c1-31(2)25(34)16-3-8-21-22(14-16)30-24(23(29-21)28-19-5-6-19)33-11-9-32(10-12-33)15-17-13-18(26)4-7-20(17)27/h3-4,7-8,13-14,19H,5-6,9-12,15H2,1-2H3,(H,28,29).
What are the key properties of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide?
2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 166626675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).