N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C28H30N2O6S — CID 4555589

About N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4555589) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4555589
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)cc1OC
• InChI: InChI=1S/C28H30N2O6S/c1-33-23-9-5-19(14-25(23)34-2)11-12-29(16-22-4-3-13-37-22)27(31)17-30(21-7-8-21)28(32)20-6-10-24-26(15-20)36-18-35-24/h3-6,9-10,13-15,21H,7-8,11-12,16-18H2,1-2H3
• InChIKey: WJTSBGMGCZALGE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 4555589) is N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)cc1OC.

What is the InChIKey of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is WJTSBGMGCZALGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-33-23-9-5-19(14-25(23)34-2)11-12-29(16-22-4-3-13-37-22)27(31)17-30(21-7-8-21)28(32)20-6-10-24-26(15-20)36-18-35-24/h3-6,9-10,13-15,21H,7-8,11-12,16-18H2,1-2H3.

What are the key properties of N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4555589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).