N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

C21H25N3O3 — CID 171537988

IUPACN-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(C(C)(C)O)C(=O)N3)cc1C
InChIInChI=1S/C21H25N3O3/c1-12-5-6-14(9-13(12)2)11-22-19(25)15-7-8-16-17(10-15)23-18(20(26)24-16)21(3,4)27/h5-10,18,23,27H,11H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyYTBNSIQALHJXHY-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.74
Rot. Bonds4

About N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 171537988) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID171537988
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)NC(C(C)(C)O)C(=O)N3)cc1C
InChIInChI=1S/C21H25N3O3/c1-12-5-6-14(9-13(12)2)11-22-19(25)15-7-8-16-17(10-15)23-18(20(26)24-16)21(3,4)27/h5-10,18,23,27H,11H2,1-4H3,(H,22,25)(H,24,26)
InChIKeyYTBNSIQALHJXHY-UHFFFAOYSA-N
XLogP2.74
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171537982
(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538078
N-(cyclooctylmethyl)-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538097
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538069
3,4-dimethyl-N-[(2-oxo-1,3-dihydroindol-5-yl)methyl]benzamide
CID 110781303
(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748895
3,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110782670
3-acetamido-N-[(3,4-dimethylphenyl)methyl]benzamide
CID 110793351
N-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 31714300
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
4-N-[(3-fluoro-4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 34486663
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (CID 171537988) is N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)NC(C(C)(C)O)C(=O)N3)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is YTBNSIQALHJXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-12-5-6-14(9-13(12)2)11-22-19(25)15-7-8-16-17(10-15)23-18(20(26)24-16)21(3,4)27/h5-10,18,23,27H,11H2,1-4H3,(H,22,25)(H,24,26).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 171537988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).