N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C27H24N4O6 — CID 6250613

About N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6250613) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 6250613
• Molecular Formula: C27H24N4O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C27H24N4O6/c1-2-34-24-11-18(7-9-22(24)35-16-21-6-4-3-5-20(21)13-28)14-30-31-26(32)15-29-27(33)19-8-10-23-25(12-19)37-17-36-23/h3-12,14H,2,15-17H2,1H3,(H,29,33)(H,31,32)/b30-14-
• InChIKey: YDEOUBQYPOYRCJ-CPDSRJINSA-N
• XLogP: 3.14
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 6250613) is N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCOc1cc(/C=N\NC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1C#N.

What is the InChIKey of N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YDEOUBQYPOYRCJ-CPDSRJINSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-2-34-24-11-18(7-9-22(24)35-16-21-6-4-3-5-20(21)13-28)14-30-31-26(32)15-29-27(33)19-8-10-23-25(12-19)37-17-36-23/h3-12,14H,2,15-17H2,1H3,(H,29,33)(H,31,32)/b30-14-.

What are the key properties of N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6250613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).