4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide

C22H24Cl2N4O2 — CID 142272667

IUPAC4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide
SMILESC/C=C(Cl)\C=C(Cl)/C=C/N(C)C(=O)C1(Cc2ccc(C#N)cc2)CC(N)CN1C=O
InChIInChI=1S/C22H24Cl2N4O2/c1-3-18(23)10-19(24)8-9-27(2)21(30)22(12-20(26)14-28(22)15-29)11-16-4-6-17(13-25)7-5-16/h3-10,15,20H,11-12,14,26H2,1-2H3/b9-8+,18-3+,19-10+
InChIKeyFCQKJCBOSMBFGI-RJTJCUSNSA-N
MW447.37 g/mol
LogP3.27
Rot. Bonds7

About 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide

4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 142272667) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide
PubChem CID142272667
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide
SMILESC/C=C(Cl)\C=C(Cl)/C=C/N(C)C(=O)C1(Cc2ccc(C#N)cc2)CC(N)CN1C=O
InChIInChI=1S/C22H24Cl2N4O2/c1-3-18(23)10-19(24)8-9-27(2)21(30)22(12-20(26)14-28(22)15-29)11-16-4-6-17(13-25)7-5-16/h3-10,15,20H,11-12,14,26H2,1-2H3/b9-8+,18-3+,19-10+
InChIKeyFCQKJCBOSMBFGI-RJTJCUSNSA-N
XLogP3.27
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide (CID 142272667) is 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide is C/C=C(Cl)\C=C(Cl)/C=C/N(C)C(=O)C1(Cc2ccc(C#N)cc2)CC(N)CN1C=O.
What is the InChIKey of 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FCQKJCBOSMBFGI-RJTJCUSNSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-3-18(23)10-19(24)8-9-27(2)21(30)22(12-20(26)14-28(22)15-29)11-16-4-6-17(13-25)7-5-16/h3-10,15,20H,11-12,14,26H2,1-2H3/b9-8+,18-3+,19-10+.
What are the key properties of 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide?
4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-cyanophenyl)methyl]-N-[(1E,3E,5E)-3,5-dichlorohepta-1,3,5-trienyl]-1-formyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142272667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).