3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide

C29H35N3O — CID 46099484

IUPAC3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1
InChIInChI=1S/C29H35N3O/c1-5-19-31(20-6-2)29(33)16-13-26-12-15-28(27-14-7-22(3)21-23(27)4)32(26)25-10-8-24(9-11-25)17-18-30/h7-12,14-15,21H,5-6,13,16-17,19-20H2,1-4H3
InChIKeyPFVUPZXOZNILEE-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.41
Rot. Bonds10

About 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide (PubChem CID 46099484) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
PubChem CID46099484
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1
InChIInChI=1S/C29H35N3O/c1-5-19-31(20-6-2)29(33)16-13-26-12-15-28(27-14-7-22(3)21-23(27)4)32(26)25-10-8-24(9-11-25)17-18-30/h7-12,14-15,21H,5-6,13,16-17,19-20H2,1-4H3
InChIKeyPFVUPZXOZNILEE-UHFFFAOYSA-N
XLogP6.41
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide 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 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide?
The IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide (CID 46099484) is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide.
What is the SMILES notation for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide?
The canonical SMILES for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide is CCCN(CCC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1.
What is the InChIKey of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide?
The InChIKey is PFVUPZXOZNILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-5-19-31(20-6-2)29(33)16-13-26-12-15-28(27-14-7-22(3)21-23(27)4)32(26)25-10-8-24(9-11-25)17-18-30/h7-12,14-15,21H,5-6,13,16-17,19-20H2,1-4H3.
What are the key properties of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide?
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide has a molecular weight of 441.62 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide is sourced from PubChem (CID 46099484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).