bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate

C34H47N3O4 — CID 10370604

IUPACbis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCC1C(C(=O)OCCN(C)Cc2ccccc2)=C(C)NC(C)=C1C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C34H47N3O4/c1-6-7-10-19-30-31(33(38)40-22-20-36(4)24-28-15-11-8-12-16-28)26(2)35-27(3)32(30)34(39)41-23-21-37(5)25-29-17-13-9-14-18-29/h8-9,11-18,30,35H,6-7,10,19-25H2,1-5H3
InChIKeyXXRUFGGDEFYXSG-UHFFFAOYSA-N
MW561.77 g/mol
LogP5.68
Rot. Bonds16

About bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate

bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10370604) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10370604
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Namebis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCC1C(C(=O)OCCN(C)Cc2ccccc2)=C(C)NC(C)=C1C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C34H47N3O4/c1-6-7-10-19-30-31(33(38)40-22-20-36(4)24-28-15-11-8-12-16-28)26(2)35-27(3)32(30)34(39)41-23-21-37(5)25-29-17-13-9-14-18-29/h8-9,11-18,30,35H,6-7,10,19-25H2,1-5H3
InChIKeyXXRUFGGDEFYXSG-UHFFFAOYSA-N
XLogP5.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10370604) is bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCC1C(C(=O)OCCN(C)Cc2ccccc2)=C(C)NC(C)=C1C(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XXRUFGGDEFYXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-6-7-10-19-30-31(33(38)40-22-20-36(4)24-28-15-11-8-12-16-28)26(2)35-27(3)32(30)34(39)41-23-21-37(5)25-29-17-13-9-14-18-29/h8-9,11-18,30,35H,6-7,10,19-25H2,1-5H3.
What are the key properties of bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 561.77 g/mol, XLogP of 5.68, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[benzyl(methyl)amino]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10370604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).