4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide

C30H29NO4 — CID 123875226

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide (PubChem CID 123875226) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
• PubChem CID: 123875226
• Molecular Formula: C30H29NO4
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.21
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC2CCC2)cc1
• InChI: InChI=1S/C30H29NO4/c1-19-5-6-20(15-25(19)21-7-9-22(10-8-21)29(33)31-24-3-2-4-24)16-28(32)30(13-14-30)23-11-12-26-27(17-23)35-18-34-26/h5-12,15,17,24H,2-4,13-14,16,18H2,1H3,(H,31,33)
• InChIKey: HWTMSFNYQJNMNQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide (CID 123875226) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide.

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

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC2CCC2)cc1.

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

The InChIKey is HWTMSFNYQJNMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-19-5-6-20(15-25(19)21-7-9-22(10-8-21)29(33)31-24-3-2-4-24)16-28(32)30(13-14-30)23-11-12-26-27(17-23)35-18-34-26/h5-12,15,17,24H,2-4,13-14,16,18H2,1H3,(H,31,33).

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

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide is sourced from PubChem (CID 123875226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).