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

C32H33ClN4O2 — CID 23001192

IUPAC2-(2-aminoethoxymethyl)-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(COCCN)N1
InChIInChI=1S/C32H33ClN4O2/c1-22-28(20-35)30(25-13-8-14-26(33)19-25)31(29(37-22)21-39-18-16-34)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,15-18,21,34H2,1H3,(H,36,38)
InChIKeyBSQUIVDBKYKTSC-UHFFFAOYSA-N
MW541.10 g/mol
LogP5.39
Rot. Bonds11

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

2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23001192) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23001192
Molecular FormulaC32H33ClN4O2
Molecular Weight541.10 g/mol
Exact Mass540.23
IUPAC Name2-(2-aminoethoxymethyl)-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(COCCN)N1
InChIInChI=1S/C32H33ClN4O2/c1-22-28(20-35)30(25-13-8-14-26(33)19-25)31(29(37-22)21-39-18-16-34)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,15-18,21,34H2,1H3,(H,36,38)
InChIKeyBSQUIVDBKYKTSC-UHFFFAOYSA-N
XLogP5.39
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide (CID 23001192) is 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 2-(2-aminoethoxymethyl)-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(COCCN)N1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is BSQUIVDBKYKTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c1-22-28(20-35)30(25-13-8-14-26(33)19-25)31(29(37-22)21-39-18-16-34)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,15-18,21,34H2,1H3,(H,36,38).
What are the key properties of 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide?
2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23001192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).