N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide

C26H30ClN3O — CID 130344304

About N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide

N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide (PubChem CID 130344304) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide
• PubChem CID: 130344304
• Molecular Formula: C26H30ClN3O
• Molecular Weight: 436.00 g/mol
• Exact Mass: 435.21
• IUPAC Name: N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide
• SMILES: C=C/C=C(/c1cc(C(=O)NC(C)(C)C)cc(-c2ccc(Cl)cc2)n1)N(C=C)CC1CC1
• InChI: InChI=1S/C26H30ClN3O/c1-6-8-24(30(7-2)17-18-9-10-18)23-16-20(25(31)29-26(3,4)5)15-22(28-23)19-11-13-21(27)14-12-19/h6-8,11-16,18H,1-2,9-10,17H2,3-5H3,(H,29,31)/b24-8-
• InChIKey: HCSXDSSCCFUNRO-GYRAYZOKSA-N
• XLogP: 6.31
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide?

The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide (CID 130344304) is N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide.

What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide?

The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide is C=C/C=C(/c1cc(C(=O)NC(C)(C)C)cc(-c2ccc(Cl)cc2)n1)N(C=C)CC1CC1.

What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide?

The InChIKey is HCSXDSSCCFUNRO-GYRAYZOKSA-N. The full InChI is InChI=1S/C26H30ClN3O/c1-6-8-24(30(7-2)17-18-9-10-18)23-16-20(25(31)29-26(3,4)5)15-22(28-23)19-11-13-21(27)14-12-19/h6-8,11-16,18H,1-2,9-10,17H2,3-5H3,(H,29,31)/b24-8-.

What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide?

N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide has a molecular weight of 436.00 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide is sourced from PubChem (CID 130344304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).