3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane

About 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane

3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane (PubChem CID 177168599) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane.

Molecular Properties

Compound Name	3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane
PubChem CID	177168599
Molecular Formula	C21H29N3O2
Molecular Weight	355.48 g/mol
Exact Mass	355.23
IUPAC Name	3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane
SMILES	C=C/C=C\c1c(C(=O)NCC(=O)N2CCCC2C)ccnc1C=C.CC
InChI	InChI=1S/C19H23N3O2.C2H6/c1-4-6-9-15-16(10-11-20-17(15)5-2)19(24)21-13-18(23)22-12-7-8-14(22)3;1-2/h4-6,9-11,14H,1-2,7-8,12-13H2,3H3,(H,21,24);1-2H3/b9-6-;
InChIKey	IUNAZOMNHLGVMC-BORNJIKYSA-N
XLogP	3.69
TPSA	62.30 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane (CID 177168599) is 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane.

What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane is C=C/C=C\c1c(C(=O)NCC(=O)N2CCCC2C)ccnc1C=C.CC.

What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane?

The InChIKey is IUNAZOMNHLGVMC-BORNJIKYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2H6/c1-4-6-9-15-16(10-11-20-17(15)5-2)19(24)21-13-18(23)22-12-7-8-14(22)3;1-2/h4-6,9-11,14H,1-2,7-8,12-13H2,3H3,(H,21,24);1-2H3/b9-6-;.

What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane?

3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane has a molecular weight of 355.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide;ethane is sourced from PubChem (CID 177168599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).