2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane

C17H26N2O3 — CID 177052977

IUPAC2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane
SMILESC=C/C=C\C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O.CC
InChIInChI=1S/C15H20N2O3.C2H6/c1-4-5-7-12-11(2)10-17(15(12)20)13(8-6-9-18)14(19)16-3;1-2/h4-5,7,9,13H,1,6,8,10H2,2-3H3,(H,16,19);1-2H3/b7-5-;
InChIKeyKOPHUVXOMOAFRH-YJOCEBFMSA-N
MW306.41 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane

2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane (PubChem CID 177052977) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane.

Molecular Properties

Compound Name2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane
PubChem CID177052977
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane
SMILESC=C/C=C\C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O.CC
InChIInChI=1S/C15H20N2O3.C2H6/c1-4-5-7-12-11(2)10-17(15(12)20)13(8-6-9-18)14(19)16-3;1-2/h4-5,7,9,13H,1,6,8,10H2,2-3H3,(H,16,19);1-2H3/b7-5-;
InChIKeyKOPHUVXOMOAFRH-YJOCEBFMSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane?
The IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane (CID 177052977) is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane.
What is the SMILES notation for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane?
The canonical SMILES for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane is C=C/C=C\C1=C(C)CN(C(CCC=O)C(=O)NC)C1=O.CC.
What is the InChIKey of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane?
The InChIKey is KOPHUVXOMOAFRH-YJOCEBFMSA-N. The full InChI is InChI=1S/C15H20N2O3.C2H6/c1-4-5-7-12-11(2)10-17(15(12)20)13(8-6-9-18)14(19)16-3;1-2/h4-5,7,9,13H,1,6,8,10H2,2-3H3,(H,16,19);1-2H3/b7-5-;.
What are the key properties of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane?
2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane has a molecular weight of 306.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide;ethane is sourced from PubChem (CID 177052977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).