N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H29Cl2N5O6 — CID 68591198

About N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 68591198) has the molecular formula C27H29Cl2N5O6 and a molecular weight of 590.46 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 68591198
• Molecular Formula: C27H29Cl2N5O6
• Molecular Weight: 590.46 g/mol
• Exact Mass: 589.15
• IUPAC Name: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Clc1cccc(Cl)c1NC1=NCCN1
• InChI: InChI=1S/C18H20N2O6.C9H9Cl2N3/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24;10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h6-9,16,19H,5H2,1-4H3;1-3H,4-5H2,(H2,12,13,14)
• InChIKey: KJSRZHNBHLMELN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 144.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 68591198) is N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.Clc1cccc(Cl)c1NC1=NCCN1.

What is the InChIKey of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KJSRZHNBHLMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6.C9H9Cl2N3/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24;10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h6-9,16,19H,5H2,1-4H3;1-3H,4-5H2,(H2,12,13,14).

What are the key properties of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 590.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 68591198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).