4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide

C27H25N3O3 — CID 50817079

IUPAC4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(C)c3)cc2)c2ccccc21
InChIInChI=1S/C27H25N3O3/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-20-11-13-22(14-12-20)25(31)28-17-21-8-6-7-19(2)16-21/h3-14,16H,1,15,17-18H2,2H3,(H,28,31)
InChIKeyQGQHCVDMKJJNQZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.64
Rot. Bonds7

About 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 50817079) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
PubChem CID50817079
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(C)c3)cc2)c2ccccc21
InChIInChI=1S/C27H25N3O3/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-20-11-13-22(14-12-20)25(31)28-17-21-8-6-7-19(2)16-21/h3-14,16H,1,15,17-18H2,2H3,(H,28,31)
InChIKeyQGQHCVDMKJJNQZ-UHFFFAOYSA-N
XLogP3.64
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 50802468
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 50815573
N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
CID 46259571
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 46259566
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]benzamide
CID 134067704
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
N-[(4-ethylphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815654
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 50802505
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
N-[[4-[(3-methylphenyl)methylcarbamoyl]phenyl]methyl]naphthalene-1-carboxamide
CID 10645141

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide (CID 50817079) is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(C)c3)cc2)c2ccccc21.
What is the InChIKey of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is QGQHCVDMKJJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-20-11-13-22(14-12-20)25(31)28-17-21-8-6-7-19(2)16-21/h3-14,16H,1,15,17-18H2,2H3,(H,28,31).
What are the key properties of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 50817079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).