3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide

C26H27N3O — CID 145464984

IUPAC3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide
SMILES[H]/N=C/c1ccc(-c2ccc(-c3nc(/C=C\C)c(C)c(C(=O)NC)c3CC)cc2)cc1
InChIInChI=1S/C26H27N3O/c1-5-7-23-17(3)24(26(30)28-4)22(6-2)25(29-23)21-14-12-20(13-15-21)19-10-8-18(16-27)9-11-19/h5,7-16,27H,6H2,1-4H3,(H,28,30)/b7-5-,27-16+
InChIKeyYZICPYYODPAQMR-BLHSCRJBSA-N
MW397.52 g/mol
LogP5.68
Rot. Bonds6

About 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide

3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide (PubChem CID 145464984) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide
PubChem CID145464984
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide
SMILES[H]/N=C/c1ccc(-c2ccc(-c3nc(/C=C\C)c(C)c(C(=O)NC)c3CC)cc2)cc1
InChIInChI=1S/C26H27N3O/c1-5-7-23-17(3)24(26(30)28-4)22(6-2)25(29-23)21-14-12-20(13-15-21)19-10-8-18(16-27)9-11-19/h5,7-16,27H,6H2,1-4H3,(H,28,30)/b7-5-,27-16+
InChIKeyYZICPYYODPAQMR-BLHSCRJBSA-N
XLogP5.68
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide?
The IUPAC name of 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide (CID 145464984) is 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide?
The canonical SMILES for 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide is [H]/N=C/c1ccc(-c2ccc(-c3nc(/C=C\C)c(C)c(C(=O)NC)c3CC)cc2)cc1.
What is the InChIKey of 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide?
The InChIKey is YZICPYYODPAQMR-BLHSCRJBSA-N. The full InChI is InChI=1S/C26H27N3O/c1-5-7-23-17(3)24(26(30)28-4)22(6-2)25(29-23)21-14-12-20(13-15-21)19-10-8-18(16-27)9-11-19/h5,7-16,27H,6H2,1-4H3,(H,28,30)/b7-5-,27-16+.
What are the key properties of 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide?
3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide is sourced from PubChem (CID 145464984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).