N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

C22H26N4O3 — CID 35623009

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H26N4O3/c1-24(2)17-10-8-16(9-11-17)14-25(3)21(28)12-13-22(29)26-15-20(27)23-18-6-4-5-7-19(18)26/h4-11H,12-15H2,1-3H3,(H,23,27)
InChIKeyYCNLWLAVEYNPRC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.48
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (PubChem CID 35623009) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
PubChem CID35623009
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H26N4O3/c1-24(2)17-10-8-16(9-11-17)14-25(3)21(28)12-13-22(29)26-15-20(27)23-18-6-4-5-7-19(18)26/h4-11H,12-15H2,1-3H3,(H,23,27)
InChIKeyYCNLWLAVEYNPRC-UHFFFAOYSA-N
XLogP2.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
4-[3-(4-chlorophenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 51280680
4-[3-(4-propan-2-ylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453973
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
N-ethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 32582532
N-(2-aminoethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(2-phenylethyl)butanamide
CID 120886014
ethane;4-(3-phenylmethoxypropanoyl)-1,3-dihydroquinoxalin-2-one
CID 163261620
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 34577612
4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8746830
4-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9167526
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
4-[2-(4-sulfanylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 107021927

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (CID 35623009) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The InChIKey is YCNLWLAVEYNPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-24(2)17-10-8-16(9-11-17)14-25(3)21(28)12-13-22(29)26-15-20(27)23-18-6-4-5-7-19(18)26/h4-11H,12-15H2,1-3H3,(H,23,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide has a molecular weight of 394.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is sourced from PubChem (CID 35623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).