N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide

C33H31ClN2O6 — CID 133237484

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide (PubChem CID 133237484) has the molecular formula C33H31ClN2O6 and a molecular weight of 587.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
• PubChem CID: 133237484
• Molecular Formula: C33H31ClN2O6
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1OC
• InChI: InChI=1S/C33H31ClN2O6/c1-39-27-14-10-23(16-29(27)40-2)18-31(37)36(20-22-8-12-26(34)13-9-22)32(25-6-4-3-5-7-25)33(38)35-19-24-11-15-28-30(17-24)42-21-41-28/h3-17,32H,18-21H2,1-2H3,(H,35,38)
• InChIKey: CCAJRLMQTAQQEH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide (CID 133237484) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide is COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide?

The InChIKey is CCAJRLMQTAQQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O6/c1-39-27-14-10-23(16-29(27)40-2)18-31(37)36(20-22-8-12-26(34)13-9-22)32(25-6-4-3-5-7-25)33(38)35-19-24-11-15-28-30(17-24)42-21-41-28/h3-17,32H,18-21H2,1-2H3,(H,35,38).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide has a molecular weight of 587.07 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133237484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).