2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol

C36H44N3O8P — CID 15680981

About 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol (PubChem CID 15680981) has the molecular formula C36H44N3O8P and a molecular weight of 677.74 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol.

Molecular Properties

• Compound Name: 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol
• PubChem CID: 15680981
• Molecular Formula: C36H44N3O8P
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.29
• IUPAC Name: 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol
• SMILES: CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1.CCO
• InChI: InChI=1S/C34H38N3O7P.C2H6O/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;1-2-3/h5-17,20,31,35H,18-19,21-23H2,1-4H3;3H,2H2,1H3
• InChIKey: DUUFLTUTPZFOAH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol?

The IUPAC name of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol (CID 15680981) is 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol.

What is the SMILES notation for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol?

The canonical SMILES for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol is CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1.CCO.

What is the InChIKey of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol?

The InChIKey is DUUFLTUTPZFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N3O7P.C2H6O/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;1-2-3/h5-17,20,31,35H,18-19,21-23H2,1-4H3;3H,2H2,1H3.

What are the key properties of 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol?

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol has a molecular weight of 677.74 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol is sourced from PubChem (CID 15680981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).