3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide

C15H18N2O — CID 145418953

IUPAC3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide
SMILESC=C/C(=C\N=C)CNC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H18N2O/c1-5-13(9-16-4)10-17-15(18)14-7-11(2)6-12(3)8-14/h5-9H,1,4,10H2,2-3H3,(H,17,18)/b13-9+
InChIKeyXDWGSCJVPOGMCO-UKTHLTGXSA-N
MW242.32 g/mol
LogP2.80
Rot. Bonds5

About 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide

3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide (PubChem CID 145418953) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide
PubChem CID145418953
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide
SMILESC=C/C(=C\N=C)CNC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H18N2O/c1-5-13(9-16-4)10-17-15(18)14-7-11(2)6-12(3)8-14/h5-9H,1,4,10H2,2-3H3,(H,17,18)/b13-9+
InChIKeyXDWGSCJVPOGMCO-UKTHLTGXSA-N
XLogP2.80
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide (CID 145418953) is 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide is C=C/C(=C\N=C)CNC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide?
The InChIKey is XDWGSCJVPOGMCO-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H18N2O/c1-5-13(9-16-4)10-17-15(18)14-7-11(2)6-12(3)8-14/h5-9H,1,4,10H2,2-3H3,(H,17,18)/b13-9+.
What are the key properties of 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide?
3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide has a molecular weight of 242.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]benzamide is sourced from PubChem (CID 145418953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).