N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide

C32H35NO6 — CID 123354068

About N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide (PubChem CID 123354068) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide
• PubChem CID: 123354068
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide
• SMILES: COCCOCC(=O)N(C)Cc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1
• InChI: InChI=1S/C32H35NO6/c1-22-4-5-24(17-30(34)32(12-13-32)26-10-11-28-29(18-26)39-21-38-28)16-27(22)25-8-6-23(7-9-25)19-33(2)31(35)20-37-15-14-36-3/h4-11,16,18H,12-15,17,19-21H2,1-3H3
• InChIKey: MXMGJQCVHDKZQW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide?

The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide (CID 123354068) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide.

What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide?

The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide is COCCOCC(=O)N(C)Cc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.

What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide?

The InChIKey is MXMGJQCVHDKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-22-4-5-24(17-30(34)32(12-13-32)26-10-11-28-29(18-26)39-21-38-28)16-27(22)25-8-6-23(7-9-25)19-33(2)31(35)20-37-15-14-36-3/h4-11,16,18H,12-15,17,19-21H2,1-3H3.

What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide?

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide has a molecular weight of 529.63 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide is sourced from PubChem (CID 123354068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).