4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide

C27H29N5O3 — CID 53091020

IUPAC4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCc3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H29N5O3/c1-19-8-12-21(13-9-19)29-27(35)32-18-26(34)31(23-6-4-5-7-24(23)32)17-25(33)28-16-20-10-14-22(15-11-20)30(2)3/h4-15H,16-18H2,1-3H3,(H,28,33)(H,29,35)
InChIKeyAUIJMNKDCWTRCC-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.76
Rot. Bonds6

About 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide

4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide (PubChem CID 53091020) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
PubChem CID53091020
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCc3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H29N5O3/c1-19-8-12-21(13-9-19)29-27(35)32-18-26(34)31(23-6-4-5-7-24(23)32)17-25(33)28-16-20-10-14-22(15-11-20)30(2)3/h4-15H,16-18H2,1-3H3,(H,28,33)(H,29,35)
InChIKeyAUIJMNKDCWTRCC-UHFFFAOYSA-N
XLogP3.76
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091019
N-(4-methylphenyl)-4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091021
4-[2-(3-methylbutylamino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091000
N-(4-methylphenyl)-4-[2-[2-(4-methylpiperazin-1-yl)ethylamino]-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091014
N-(4-methylphenyl)-3-oxo-4-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-2H-quinoxaline-1-carboxamide
CID 53091004
4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-N-(4-ethoxyphenyl)-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091082
4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 22579762
N-benzyl-4-[2-(butylamino)-2-oxoethyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 22579816
N-[(4-fluorophenyl)methyl]-3-oxo-4-[2-oxo-2-(propylamino)ethyl]-2H-quinoxaline-1-carboxamide
CID 22579766
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51207809
4-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxo-2H-quinoxaline-1-carboxamide
CID 53091025
N-[(4-methylphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 46276056

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide?
The IUPAC name of 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide (CID 53091020) is 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide.
What is the SMILES notation for 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide?
The canonical SMILES for 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide is Cc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCc3ccc(N(C)C)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide?
The InChIKey is AUIJMNKDCWTRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19-8-12-21(13-9-19)29-27(35)32-18-26(34)31(23-6-4-5-7-24(23)32)17-25(33)28-16-20-10-14-22(15-11-20)30(2)3/h4-15H,16-18H2,1-3H3,(H,28,33)(H,29,35).
What are the key properties of 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide?
4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-2H-quinoxaline-1-carboxamide is sourced from PubChem (CID 53091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).