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

C14H22N2O — CID 121464212

IUPAC(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide
SMILESC=C/C=C(/CNC(=O)/C=C(\C)CCCC)N=C
InChIInChI=1S/C14H22N2O/c1-5-7-9-12(3)10-14(17)16-11-13(15-4)8-6-2/h6,8,10H,2,4-5,7,9,11H2,1,3H3,(H,16,17)/b12-10+,13-8-
InChIKeyVJVKZCFDSBZMQZ-BYNAHLDYSA-N
MW234.34 g/mol
LogP3.01
Rot. Bonds8

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

(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide (PubChem CID 121464212) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide
PubChem CID121464212
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide
SMILESC=C/C=C(/CNC(=O)/C=C(\C)CCCC)N=C
InChIInChI=1S/C14H22N2O/c1-5-7-9-12(3)10-14(17)16-11-13(15-4)8-6-2/h6,8,10H,2,4-5,7,9,11H2,1,3H3,(H,16,17)/b12-10+,13-8-
InChIKeyVJVKZCFDSBZMQZ-BYNAHLDYSA-N
XLogP3.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.01
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]hept-2-enamide?
The IUPAC name of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide (CID 121464212) is (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide.
What is the SMILES notation for (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide?
The canonical SMILES for (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide is C=C/C=C(/CNC(=O)/C=C(\C)CCCC)N=C.
What is the InChIKey of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide?
The InChIKey is VJVKZCFDSBZMQZ-BYNAHLDYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-5-7-9-12(3)10-14(17)16-11-13(15-4)8-6-2/h6,8,10H,2,4-5,7,9,11H2,1,3H3,(H,16,17)/b12-10+,13-8-.
What are the key properties of (E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide?
(E)-3-methyl-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]hept-2-enamide has a molecular weight of 234.34 g/mol, XLogP of 3.01, 8 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]hept-2-enamide is sourced from PubChem (CID 121464212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).