2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide

C32H31Cl2N3O2 — CID 23001148

IUPAC2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(COCCCl)N1
InChIInChI=1S/C32H31Cl2N3O2/c1-22-28(20-35)30(25-13-8-14-26(34)19-25)31(29(37-22)21-39-18-16-33)32(38)36-17-15-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,27,30,37H,15-18,21H2,1H3,(H,36,38)
InChIKeyBEVOGDLJRTYIPR-UHFFFAOYSA-N
MW560.53 g/mol
LogP6.67
Rot. Bonds11

About 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide

2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23001148) has the molecular formula C32H31Cl2N3O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23001148
Molecular FormulaC32H31Cl2N3O2
Molecular Weight560.53 g/mol
Exact Mass559.18
IUPAC Name2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(COCCCl)N1
InChIInChI=1S/C32H31Cl2N3O2/c1-22-28(20-35)30(25-13-8-14-26(34)19-25)31(29(37-22)21-39-18-16-33)32(38)36-17-15-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,27,30,37H,15-18,21H2,1H3,(H,36,38)
InChIKeyBEVOGDLJRTYIPR-UHFFFAOYSA-N
XLogP6.67
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide 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

2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
CID 23001192
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 69429944
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70118629
6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
CID 69069480
benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
4-(3,5-dichlorophenyl)-N-(3,3-diphenylpropyl)-2,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 20758893
4-(2-aminoethoxymethyl)-6-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 90733102
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide (CID 23001148) is 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(COCCCl)N1.
What is the InChIKey of 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is BEVOGDLJRTYIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O2/c1-22-28(20-35)30(25-13-8-14-26(34)19-25)31(29(37-22)21-39-18-16-33)32(38)36-17-15-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,27,30,37H,15-18,21H2,1H3,(H,36,38).
What are the key properties of 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).