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

C26H30ClN3O — CID 130344304

IUPACN-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide
SMILESC=C/C=C(/c1cc(C(=O)NC(C)(C)C)cc(-c2ccc(Cl)cc2)n1)N(C=C)CC1CC1
InChIInChI=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-
InChIKeyHCSXDSSCCFUNRO-GYRAYZOKSA-N
MW436.00 g/mol
LogP6.31
Rot. Bonds8

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 NameN-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide
PubChem CID130344304
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC NameN-tert-butyl-2-(4-chlorophenyl)-6-[(1Z)-1-[cyclopropylmethyl(ethenyl)amino]buta-1,3-dienyl]pyridine-4-carboxamide
SMILESC=C/C=C(/c1cc(C(=O)NC(C)(C)C)cc(-c2ccc(Cl)cc2)n1)N(C=C)CC1CC1
InChIInChI=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-
InChIKeyHCSXDSSCCFUNRO-GYRAYZOKSA-N
XLogP6.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).