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

C17H23N3O2 — CID 118399980

IUPAC(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
SMILESCC(/C=C/C(=O)NN)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-12(5-10-16(21)19-18)11-13(2)17(22)14-6-8-15(9-7-14)20(3)4/h5-11,13H,18H2,1-4H3,(H,19,21)/b10-5+,12-11+/t13-/m1/s1
InChIKeyCUBODNBUIIDVTJ-QEQCGCAPSA-N
MW301.39 g/mol
LogP2.06
Rot. Bonds6

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

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide (PubChem CID 118399980) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide.

Molecular Properties

Compound Name(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
PubChem CID118399980
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
SMILESCC(/C=C/C(=O)NN)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-12(5-10-16(21)19-18)11-13(2)17(22)14-6-8-15(9-7-14)20(3)4/h5-11,13H,18H2,1-4H3,(H,19,21)/b10-5+,12-11+/t13-/m1/s1
InChIKeyCUBODNBUIIDVTJ-QEQCGCAPSA-N
XLogP2.06
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-8-[4-(dimethylamino)phenyl]-N-hydroxy-5,7-dimethyl-8-oxoocta-3,5-dienamide
CID 102252345
(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
CID 57331970
(2E,4E,6R)-7-[4-(diethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
CID 87254425
7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
CID 153454210
(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
CID 10402906
1-[4-(dimethylamino)phenyl]-2-(methylamino)propan-1-one
CID 83971810
7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethylhepta-2,4-dienamide
CID 85049354
(2E,4E)-7-[4-(dimethylamino)phenyl]-N,7-dihydroxy-4,6-dimethylhepta-2,4-dienamide
CID 141453072
(6R)-N-hydroxy-4,6-dimethyl-7-[4-(methylaminomethyl)phenyl]-7-oxohepta-2,4-dienamide
CID 123412703
4-[(3S)-3,5-dimethyl-8-nitrosonona-1,4,6-trien-2-yl]-N,N-dimethylaniline
CID 91592805
1-[4-(dimethylamino)phenyl]-3-methyl-2-(methylamino)butan-1-one
CID 143056091
1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione
CID 163054941

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide?
The IUPAC name of (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide (CID 118399980) is (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide.
What is the SMILES notation for (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide?
The canonical SMILES for (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide is CC(/C=C/C(=O)NN)=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-dienehydrazide?
The InChIKey is CUBODNBUIIDVTJ-QEQCGCAPSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(5-10-16(21)19-18)11-13(2)17(22)14-6-8-15(9-7-14)20(3)4/h5-11,13H,18H2,1-4H3,(H,19,21)/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-dienehydrazide?
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide has a molecular weight of 301.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-dienehydrazide is sourced from PubChem (CID 118399980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).