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

C27H25N3O4 — CID 50817177

IUPAC4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(OC)c3)cc2)c2ccccc21
InChIInChI=1S/C27H25N3O4/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-19-11-13-21(14-12-19)25(31)28-17-20-7-6-8-22(16-20)34-2/h3-14,16H,1,15,17-18H2,2H3,(H,28,31)
InChIKeyBTWGWEZBZVNGOC-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.34
Rot. Bonds8

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

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 50817177) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID50817177
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(OC)c3)cc2)c2ccccc21
InChIInChI=1S/C27H25N3O4/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-19-11-13-21(14-12-19)25(31)28-17-20-7-6-8-22(16-20)34-2/h3-14,16H,1,15,17-18H2,2H3,(H,28,31)
InChIKeyBTWGWEZBZVNGOC-UHFFFAOYSA-N
XLogP3.34
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)methyl]benzamide
CID 50817079
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
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-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-formyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 155923762
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 46259328
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 50802468
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 50815790

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 50817177) is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(OC)c3)cc2)c2ccccc21.
What is the InChIKey of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is BTWGWEZBZVNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-15-29-23-9-4-5-10-24(23)30(27(33)26(29)32)18-19-11-13-21(14-12-19)25(31)28-17-20-7-6-8-22(16-20)34-2/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-methoxyphenyl)methyl]benzamide?
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 455.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 50817177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).