(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide

C17H22N2O2 — CID 59311339

IUPAC(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide
SMILESCC(/C=C/C(N)=O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-12(5-10-16(18)20)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13H,1-4H3,(H2,18,20)/b10-5+,12-11+/t13-/m1/s1
InChIKeyPCIMEOIYJHGTNG-QEQCGCAPSA-N
MW286.38 g/mol
LogP2.56
Rot. Bonds6

About (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide (PubChem CID 59311339) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide
PubChem CID59311339
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide
SMILESCC(/C=C/C(N)=O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-12(5-10-16(18)20)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13H,1-4H3,(H2,18,20)/b10-5+,12-11+/t13-/m1/s1
InChIKeyPCIMEOIYJHGTNG-QEQCGCAPSA-N
XLogP2.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.56
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,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide?
The IUPAC name of (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide (CID 59311339) is (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide.
What is the SMILES notation for (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide?
The canonical SMILES for (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide is CC(/C=C/C(N)=O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide?
The InChIKey is PCIMEOIYJHGTNG-QEQCGCAPSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(5-10-16(18)20)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13H,1-4H3,(H2,18,20)/b10-5+,12-11+/t13-/m1/s1.
What are the key properties of (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide?
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide has a molecular weight of 286.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamide is sourced from PubChem (CID 59311339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).