N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C29H28N4O6 — CID 3479294

About N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3479294) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3479294
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C29H28N4O6/c1-18(2)27(32-28(34)20-9-11-24-26(13-20)39-17-38-24)29(35)33-31-15-19-8-10-23(25(12-19)36-3)37-16-22-7-5-4-6-21(22)14-30/h4-13,15,18,27H,16-17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: WDGUZPSYWORVKQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	3.78
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-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 3479294) is N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)ccc1OCc1ccccc1C#N.

What is the InChIKey of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is WDGUZPSYWORVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-18(2)27(32-28(34)20-9-11-24-26(13-20)39-17-38-24)29(35)33-31-15-19-8-10-23(25(12-19)36-3)37-16-22-7-5-4-6-21(22)14-30/h4-13,15,18,27H,16-17H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3479294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).