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

C29H30ClN3O6 — CID 4310132

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

N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4310132) has the molecular formula C29H30ClN3O6 and a molecular weight of 552.03 g/mol. Its IUPAC name is N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4310132
• Molecular Formula: C29H30ClN3O6
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H30ClN3O6/c1-4-36-25-13-20(7-11-23(25)37-16-19-5-9-22(30)10-6-19)15-31-33-29(35)27(18(2)3)32-28(34)21-8-12-24-26(14-21)39-17-38-24/h5-15,18,27H,4,16-17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: OTQAERDBASSEPB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	4.95
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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4310132) is N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is OTQAERDBASSEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6/c1-4-36-25-13-20(7-11-23(25)37-16-19-5-9-22(30)10-6-19)15-31-33-29(35)27(18(2)3)32-28(34)21-8-12-24-26(14-21)39-17-38-24/h5-15,18,27H,4,16-17H2,1-3H3,(H,32,34)(H,33,35).

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

N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 4.95, 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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4310132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).