N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C29H29Cl2N3O6 — CID 3890041

About N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 3890041) has the molecular formula C29H29Cl2N3O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 3890041
• Molecular Formula: C29H29Cl2N3O6
• Molecular Weight: 586.47 g/mol
• Exact Mass: 585.14
• IUPAC Name: N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29Cl2N3O6/c1-4-37-25-11-18(5-9-23(25)38-15-19-6-10-24-26(12-19)40-16-39-24)14-32-34-29(36)27(17(2)3)33-28(35)21-8-7-20(30)13-22(21)31/h5-14,17,27H,4,15-16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: ISSNJOFUOSZDLK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 3890041) is N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)ccc1OCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The InChIKey is ISSNJOFUOSZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O6/c1-4-37-25-11-18(5-9-23(25)38-15-19-6-10-24-26(12-19)40-16-39-24)14-32-34-29(36)27(17(2)3)33-28(35)21-8-7-20(30)13-22(21)31/h5-14,17,27H,4,15-16H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 586.47 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 3890041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).