4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen

C30H33NO4 — CID 161039614

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen (PubChem CID 161039614) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
• PubChem CID: 161039614
• Molecular Formula: C30H33NO4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.24
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCC(C)C)cc1.[H][H]
• InChI: InChI=1S/C30H31NO4.H2/c1-19(2)17-31-29(33)23-8-6-22(7-9-23)25-14-21(5-4-20(25)3)15-28(32)30(12-13-30)24-10-11-26-27(16-24)35-18-34-26;/h4-11,14,16,19H,12-13,15,17-18H2,1-3H3,(H,31,33);1H
• InChIKey: UASDZYNUIIPABA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.87
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-(2-methylpropyl)benzamide;molecular hydrogen?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen (CID 161039614) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen.

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

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCC(C)C)cc1.[H][H].

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen?

The InChIKey is UASDZYNUIIPABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4.H2/c1-19(2)17-31-29(33)23-8-6-22(7-9-23)25-14-21(5-4-20(25)3)15-28(32)30(12-13-30)24-10-11-26-27(16-24)35-18-34-26;/h4-11,14,16,19H,12-13,15,17-18H2,1-3H3,(H,31,33);1H.

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

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen has a molecular weight of 471.60 g/mol, XLogP of 5.87, 8 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-(2-methylpropyl)benzamide;molecular hydrogen is sourced from PubChem (CID 161039614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).