3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide

C23H23N3 — CID 167044537

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILESC=C/C=C\C(=C/C)c1cccc(/C(N=C)=N\C(=N\C)c2ccccc2)c1
InChIInChI=1S/C23H23N3/c1-5-7-12-18(6-2)20-15-11-16-21(17-20)23(25-4)26-22(24-3)19-13-9-8-10-14-19/h5-17H,1,4H2,2-3H3/b12-7-,18-6+,24-22+,26-23+
InChIKeyCHVKELXPJJZBBQ-DNPNBVRISA-N
MW341.46 g/mol
LogP5.36
Rot. Bonds5

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide (PubChem CID 167044537) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide
PubChem CID167044537
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide
SMILESC=C/C=C\C(=C/C)c1cccc(/C(N=C)=N\C(=N\C)c2ccccc2)c1
InChIInChI=1S/C23H23N3/c1-5-7-12-18(6-2)20-15-11-16-21(17-20)23(25-4)26-22(24-3)19-13-9-8-10-14-19/h5-17H,1,4H2,2-3H3/b12-7-,18-6+,24-22+,26-23+
InChIKeyCHVKELXPJJZBBQ-DNPNBVRISA-N
XLogP5.36
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide (CID 167044537) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide is C=C/C=C\C(=C/C)c1cccc(/C(N=C)=N\C(=N\C)c2ccccc2)c1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
The InChIKey is CHVKELXPJJZBBQ-DNPNBVRISA-N. The full InChI is InChI=1S/C23H23N3/c1-5-7-12-18(6-2)20-15-11-16-21(17-20)23(25-4)26-22(24-3)19-13-9-8-10-14-19/h5-17H,1,4H2,2-3H3/b12-7-,18-6+,24-22+,26-23+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide has a molecular weight of 341.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylidene-N'-(N-methyl-C-phenylcarbonimidoyl)benzenecarboximidamide is sourced from PubChem (CID 167044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).