2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide

C25H22N2O3 — CID 9347721

IUPAC2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
SMILESCCc1ccc2c(CNc3ccccc3C(=O)Nc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O3/c1-2-17-12-13-20-18(15-24(28)30-23(20)14-17)16-26-22-11-7-6-10-21(22)25(29)27-19-8-4-3-5-9-19/h3-15,26H,2,16H2,1H3,(H,27,29)
InChIKeyAAIWTEOODDBPRY-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.22
Rot. Bonds6

About 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide

2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide (PubChem CID 9347721) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
PubChem CID9347721
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
SMILESCCc1ccc2c(CNc3ccccc3C(=O)Nc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C25H22N2O3/c1-2-17-12-13-20-18(15-24(28)30-23(20)14-17)16-26-22-11-7-6-10-21(22)25(29)27-19-8-4-3-5-9-19/h3-15,26H,2,16H2,1H3,(H,27,29)
InChIKeyAAIWTEOODDBPRY-UHFFFAOYSA-N
XLogP5.22
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183
N-benzyl-2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]benzamide
CID 9347720
(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 27146435
2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
CID 54047991
(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 7740586
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
7-ethyl-4-[(2-phenoxyethylamino)methyl]chromen-2-one
CID 9256149
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-7-ethylchromen-2-one
CID 8858682

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide?
The IUPAC name of 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide (CID 9347721) is 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide is CCc1ccc2c(CNc3ccccc3C(=O)Nc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide?
The InChIKey is AAIWTEOODDBPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-17-12-13-20-18(15-24(28)30-23(20)14-17)16-26-22-11-7-6-10-21(22)25(29)27-19-8-4-3-5-9-19/h3-15,26H,2,16H2,1H3,(H,27,29).
What are the key properties of 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide?
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide has a molecular weight of 398.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide is sourced from PubChem (CID 9347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).