1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

C31H36N2O4 — CID 157179186

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 157179186) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 157179186
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)C(=O)C(C)(C)C)cc1.[H][H]
• InChI: InChI=1S/C31H34N2O4.H2/c1-20-6-12-24(32-28(34)31(14-15-31)23-11-13-26-27(16-23)37-19-36-26)17-25(20)22-9-7-21(8-10-22)18-33(5)29(35)30(2,3)4;/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,32,34);1H
• InChIKey: AOJHQEHREWSUBN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 157179186) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)C(=O)C(C)(C)C)cc1.[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is AOJHQEHREWSUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4.H2/c1-20-6-12-24(32-28(34)31(14-15-31)23-11-13-26-27(16-23)37-19-36-26)17-25(20)22-9-7-21(8-10-22)18-33(5)29(35)30(2,3)4;/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,32,34);1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 500.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 157179186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).