2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide

C17H20N2O2 — CID 123707880

IUPAC2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide
SMILESC=C(/N=C(\N)c1ccc(C)cc1C)C(=C)C(=O)CC(C)=O
InChIInChI=1S/C17H20N2O2/c1-10-6-7-15(11(2)8-10)17(18)19-14(5)13(4)16(21)9-12(3)20/h6-8H,4-5,9H2,1-3H3,(H2,18,19)
InChIKeyYVYITJBWADQOFM-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.63
Rot. Bonds6

About 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide

2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide (PubChem CID 123707880) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide
PubChem CID123707880
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide
SMILESC=C(/N=C(\N)c1ccc(C)cc1C)C(=C)C(=O)CC(C)=O
InChIInChI=1S/C17H20N2O2/c1-10-6-7-15(11(2)8-10)17(18)19-14(5)13(4)16(21)9-12(3)20/h6-8H,4-5,9H2,1-3H3,(H2,18,19)
InChIKeyYVYITJBWADQOFM-UHFFFAOYSA-N
XLogP2.63
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide?
The IUPAC name of 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide (CID 123707880) is 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide.
What is the SMILES notation for 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide?
The canonical SMILES for 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide is C=C(/N=C(\N)c1ccc(C)cc1C)C(=C)C(=O)CC(C)=O.
What is the InChIKey of 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide?
The InChIKey is YVYITJBWADQOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10-6-7-15(11(2)8-10)17(18)19-14(5)13(4)16(21)9-12(3)20/h6-8H,4-5,9H2,1-3H3,(H2,18,19).
What are the key properties of 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide?
2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide has a molecular weight of 284.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N'-(3-methylidene-4,6-dioxohept-1-en-2-yl)benzenecarboximidamide is sourced from PubChem (CID 123707880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).