4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C35H47N3O6 — CID 3984752

About 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3984752) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 3984752
• Molecular Formula: C35H47N3O6
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.35
• IUPAC Name: 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)c2ccc(C(C)(C)C)cc2)cc1OC
• InChI: InChI=1S/C35H47N3O6/c1-35(2,3)29-12-10-28(11-13-29)34(40)38(17-7-16-36-19-22-43-23-20-36)26-33(39)37(25-30-8-6-21-44-30)18-15-27-9-14-31(41-4)32(24-27)42-5/h6,8-14,21,24H,7,15-20,22-23,25-26H2,1-5H3
• InChIKey: OCZKVNAIPPTFAB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 3984752) is 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)c2ccc(C(C)(C)C)cc2)cc1OC.

What is the InChIKey of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is OCZKVNAIPPTFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-35(2,3)29-12-10-28(11-13-29)34(40)38(17-7-16-36-19-22-43-23-20-36)26-33(39)37(25-30-8-6-21-44-30)18-15-27-9-14-31(41-4)32(24-27)42-5/h6,8-14,21,24H,7,15-20,22-23,25-26H2,1-5H3.

What are the key properties of 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide?

4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 605.78 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3984752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).