N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide

C27H27N3O4 — CID 50815625

IUPACN-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c(=O)n(CC)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-3-29-22-10-6-7-11-23(22)30(27(33)26(29)32)18-19-13-15-20(16-14-19)25(31)28-17-21-9-5-8-12-24(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)
InChIKeyPWZONBBZYQSGOU-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.56
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide

N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide (PubChem CID 50815625) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
PubChem CID50815625
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c(=O)n(CC)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O4/c1-3-29-22-10-6-7-11-23(22)30(27(33)26(29)32)18-19-13-15-20(16-14-19)25(31)28-17-21-9-5-8-12-24(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)
InChIKeyPWZONBBZYQSGOU-UHFFFAOYSA-N
XLogP3.56
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 50815789
N-[(2-chlorophenyl)methyl]-4-[(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)methyl]benzamide
CID 20933086
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 50815790
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
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-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47367776
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 22429777
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605
N-[(2-ethoxyphenyl)methyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 28564417
N-[(2-ethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43915352

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide (CID 50815625) is N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide is CCOc1ccccc1CNC(=O)c1ccc(Cn2c(=O)c(=O)n(CC)c3ccccc32)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide?
The InChIKey is PWZONBBZYQSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-29-22-10-6-7-11-23(22)30(27(33)26(29)32)18-19-13-15-20(16-14-19)25(31)28-17-21-9-5-8-12-24(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,31).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide?
N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide is sourced from PubChem (CID 50815625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).