2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

C38H46N6O5 — CID 10032383

IUPAC2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIInChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,42H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
InChIKeyFLMJQBHJNDEDJH-UHFFFAOYSA-N
MW666.82 g/mol
LogP4.25
Rot. Bonds15

About 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 10032383) has the molecular formula C38H46N6O5 and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID10032383
Molecular FormulaC38H46N6O5
Molecular Weight666.82 g/mol
Exact Mass666.35
IUPAC Name2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIInChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,42H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)
InChIKeyFLMJQBHJNDEDJH-UHFFFAOYSA-N
XLogP4.25
TPSA165.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.82
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide (CID 10032383) is 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is FLMJQBHJNDEDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33,42H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46).
What are the key properties of 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide?
2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 666.82 g/mol, XLogP of 4.25, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 10032383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).