(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane

C23H38N2O2 — CID 142962020

IUPAC(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane
SMILESC/C=C(C(=C/CC)\NC(=O)/C(C)=C/C=C(\C)C(C)=O)/N1CCCCC1.CC
InChIInChI=1S/C21H32N2O2.C2H6/c1-6-11-19(20(7-2)23-14-9-8-10-15-23)22-21(25)17(4)13-12-16(3)18(5)24;1-2/h7,11-13H,6,8-10,14-15H2,1-5H3,(H,22,25);1-2H3/b16-12+,17-13+,19-11+,20-7+;
InChIKeyNWNQVSYLNDVDJX-YFZAWPPCSA-N
MW374.57 g/mol
LogP5.29
Rot. Bonds7

About (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane

(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane (PubChem CID 142962020) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane
PubChem CID142962020
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane
SMILESC/C=C(C(=C/CC)\NC(=O)/C(C)=C/C=C(\C)C(C)=O)/N1CCCCC1.CC
InChIInChI=1S/C21H32N2O2.C2H6/c1-6-11-19(20(7-2)23-14-9-8-10-15-23)22-21(25)17(4)13-12-16(3)18(5)24;1-2/h7,11-13H,6,8-10,14-15H2,1-5H3,(H,22,25);1-2H3/b16-12+,17-13+,19-11+,20-7+;
InChIKeyNWNQVSYLNDVDJX-YFZAWPPCSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane?
The IUPAC name of (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane (CID 142962020) is (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane?
The canonical SMILES for (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane is C/C=C(C(=C/CC)\NC(=O)/C(C)=C/C=C(\C)C(C)=O)/N1CCCCC1.CC.
What is the InChIKey of (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane?
The InChIKey is NWNQVSYLNDVDJX-YFZAWPPCSA-N. The full InChI is InChI=1S/C21H32N2O2.C2H6/c1-6-11-19(20(7-2)23-14-9-8-10-15-23)22-21(25)17(4)13-12-16(3)18(5)24;1-2/h7,11-13H,6,8-10,14-15H2,1-5H3,(H,22,25);1-2H3/b16-12+,17-13+,19-11+,20-7+;.
What are the key properties of (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane?
(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane has a molecular weight of 374.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane is sourced from PubChem (CID 142962020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).