2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile

C33H33N3O3 — CID 143272127

IUPAC2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile
SMILESCCOc1ccc(C(=O)CCCNc2cc(-c3cccc(CC#N)c3)cc(-c3ccccc3)n2)cc1OCC
InChIInChI=1S/C33H33N3O3/c1-3-38-31-16-15-27(22-32(31)39-4-2)30(37)14-9-19-35-33-23-28(26-13-8-10-24(20-26)17-18-34)21-29(36-33)25-11-6-5-7-12-25/h5-8,10-13,15-16,20-23H,3-4,9,14,17,19H2,1-2H3,(H,35,36)
InChIKeyYCAIRDSQCXISHL-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.35
Rot. Bonds13

About 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile

2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile (PubChem CID 143272127) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile
PubChem CID143272127
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile
SMILESCCOc1ccc(C(=O)CCCNc2cc(-c3cccc(CC#N)c3)cc(-c3ccccc3)n2)cc1OCC
InChIInChI=1S/C33H33N3O3/c1-3-38-31-16-15-27(22-32(31)39-4-2)30(37)14-9-19-35-33-23-28(26-13-8-10-24(20-26)17-18-34)21-29(36-33)25-11-6-5-7-12-25/h5-8,10-13,15-16,20-23H,3-4,9,14,17,19H2,1-2H3,(H,35,36)
InChIKeyYCAIRDSQCXISHL-UHFFFAOYSA-N
XLogP7.35
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile 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-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile (CID 143272127) is 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile is CCOc1ccc(C(=O)CCCNc2cc(-c3cccc(CC#N)c3)cc(-c3ccccc3)n2)cc1OCC.
What is the InChIKey of 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile?
The InChIKey is YCAIRDSQCXISHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-3-38-31-16-15-27(22-32(31)39-4-2)30(37)14-9-19-35-33-23-28(26-13-8-10-24(20-26)17-18-34)21-29(36-33)25-11-6-5-7-12-25/h5-8,10-13,15-16,20-23H,3-4,9,14,17,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile?
2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile has a molecular weight of 519.65 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[4-(3,4-diethoxyphenyl)-4-oxobutyl]amino]-6-phenyl-4-pyridinyl]phenyl]acetonitrile is sourced from PubChem (CID 143272127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).