diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C25H34N4O6 — CID 57017192

IUPACdiethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(/C=N/CCN(CC)CC)N=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H34N4O6/c1-6-28(7-2)15-14-26-16-19-23(25(31)35-9-4)22(18-12-10-11-13-20(18)29(32)33)21(17(5)27-19)24(30)34-8-3/h10-13,16,21-22H,6-9,14-15H2,1-5H3/b26-16+
InChIKeyRZOWBKZAYYAREK-WGOQTCKBSA-N
MW486.57 g/mol
LogP3.56
Rot. Bonds12

About diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57017192) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57017192
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Namediethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(/C=N/CCN(CC)CC)N=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H34N4O6/c1-6-28(7-2)15-14-26-16-19-23(25(31)35-9-4)22(18-12-10-11-13-20(18)29(32)33)21(17(5)27-19)24(30)34-8-3/h10-13,16,21-22H,6-9,14-15H2,1-5H3/b26-16+
InChIKeyRZOWBKZAYYAREK-WGOQTCKBSA-N
XLogP3.56
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
5-O-ethyl 3-O-(2-propoxyethyl) 6-(carbamoyloxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57324146
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7177289
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
5-O-[2-(4-acetamidophenoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54327138
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54570787

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57017192) is diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(/C=N/CCN(CC)CC)N=C(C)C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RZOWBKZAYYAREK-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-6-28(7-2)15-14-26-16-19-23(25(31)35-9-4)22(18-12-10-11-13-20(18)29(32)33)21(17(5)27-19)24(30)34-8-3/h10-13,16,21-22H,6-9,14-15H2,1-5H3/b26-16+.
What are the key properties of diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57017192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).