diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C28H39ClN2O6 — CID 14208988

About diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 14208988) has the molecular formula C28H39ClN2O6 and a molecular weight of 535.08 g/mol. Its IUPAC name is diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

• Compound Name: diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• PubChem CID: 14208988
• Molecular Formula: C28H39ClN2O6
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.25
• IUPAC Name: diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• SMILES: CCCOC(=O)/C(=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(CNC)=C1C(=O)OCC)CC.Cl
• InChI: InChI=1S/C28H38N2O6.ClH/c1-7-15-36-26(31)19(8-2)16-20-13-11-12-14-21(20)24-23(27(32)34-9-3)18(5)30-22(17-29-6)25(24)28(33)35-10-4;/h11-14,16,24,29-30H,7-10,15,17H2,1-6H3;1H/b19-16+
• InChIKey: YDLONTIFVNCUDG-PXMDEAMVSA-N
• XLogP: 4.42
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The IUPAC name of diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 14208988) is diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

What is the SMILES notation for diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The canonical SMILES for diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is CCCOC(=O)/C(=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(CNC)=C1C(=O)OCC)CC.Cl.

What is the InChIKey of diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The InChIKey is YDLONTIFVNCUDG-PXMDEAMVSA-N. The full InChI is InChI=1S/C28H38N2O6.ClH/c1-7-15-36-26(31)19(8-2)16-20-13-11-12-14-21(20)24-23(27(32)34-9-3)18(5)30-22(17-29-6)25(24)28(33)35-10-4;/h11-14,16,24,29-30H,7-10,15,17H2,1-6H3;1H/b19-16+;.

What are the key properties of diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 535.08 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 14208988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).