(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide

C13H20N2O — CID 121464236

IUPAC(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide
SMILESC=C/C=C(/CNC(=O)/C=C(\C)CCC)N=C
InChIInChI=1S/C13H20N2O/c1-5-7-11(3)9-13(16)15-10-12(14-4)8-6-2/h6,8-9H,2,4-5,7,10H2,1,3H3,(H,15,16)/b11-9+,12-8-
InChIKeyHSVSGXCLKYJRTG-JTTDQXDJSA-N
MW220.32 g/mol
LogP2.62
Rot. Bonds7

About (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide

(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide (PubChem CID 121464236) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide
PubChem CID121464236
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide
SMILESC=C/C=C(/CNC(=O)/C=C(\C)CCC)N=C
InChIInChI=1S/C13H20N2O/c1-5-7-11(3)9-13(16)15-10-12(14-4)8-6-2/h6,8-9H,2,4-5,7,10H2,1,3H3,(H,15,16)/b11-9+,12-8-
InChIKeyHSVSGXCLKYJRTG-JTTDQXDJSA-N
XLogP2.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide?
The IUPAC name of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide (CID 121464236) is (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide.
What is the SMILES notation for (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide?
The canonical SMILES for (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide is C=C/C=C(/CNC(=O)/C=C(\C)CCC)N=C.
What is the InChIKey of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide?
The InChIKey is HSVSGXCLKYJRTG-JTTDQXDJSA-N. The full InChI is InChI=1S/C13H20N2O/c1-5-7-11(3)9-13(16)15-10-12(14-4)8-6-2/h6,8-9H,2,4-5,7,10H2,1,3H3,(H,15,16)/b11-9+,12-8-.
What are the key properties of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide?
(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide has a molecular weight of 220.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hex-2-enamide is sourced from PubChem (CID 121464236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).