(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide

C21H28N2O — CID 142417856

IUPAC(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide
SMILESC=C(NC)/C(C)=C/C(=C\C(Cc1ccccc1)=C(/C)CC)C(N)=O
InChIInChI=1S/C21H28N2O/c1-6-15(2)19(13-18-10-8-7-9-11-18)14-20(21(22)24)12-16(3)17(4)23-5/h7-12,14,23H,4,6,13H2,1-3,5H3,(H2,22,24)/b16-12+,19-15+,20-14+
InChIKeySBUOISQRTKDFRY-KALZTQBLSA-N
MW324.47 g/mol
LogP4.05
Rot. Bonds8

About (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide

(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide (PubChem CID 142417856) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide
PubChem CID142417856
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide
SMILESC=C(NC)/C(C)=C/C(=C\C(Cc1ccccc1)=C(/C)CC)C(N)=O
InChIInChI=1S/C21H28N2O/c1-6-15(2)19(13-18-10-8-7-9-11-18)14-20(21(22)24)12-16(3)17(4)23-5/h7-12,14,23H,4,6,13H2,1-3,5H3,(H2,22,24)/b16-12+,19-15+,20-14+
InChIKeySBUOISQRTKDFRY-KALZTQBLSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21430852

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide (CID 142417856) is (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide is C=C(NC)/C(C)=C/C(=C\C(Cc1ccccc1)=C(/C)CC)C(N)=O.
What is the InChIKey of (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide?
The InChIKey is SBUOISQRTKDFRY-KALZTQBLSA-N. The full InChI is InChI=1S/C21H28N2O/c1-6-15(2)19(13-18-10-8-7-9-11-18)14-20(21(22)24)12-16(3)17(4)23-5/h7-12,14,23H,4,6,13H2,1-3,5H3,(H2,22,24)/b16-12+,19-15+,20-14+.
What are the key properties of (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide?
(2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide has a molecular weight of 324.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-benzyl-5-methyl-2-[(1E)-2-methyl-3-(methylamino)buta-1,3-dienyl]hepta-2,4-dienamide is sourced from PubChem (CID 142417856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).