N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide

C33H44N2O5S — CID 4218551

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide (PubChem CID 4218551) has the molecular formula C33H44N2O5S and a molecular weight of 580.79 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
• PubChem CID: 4218551
• Molecular Formula: C33H44N2O5S
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.30
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2sccc2C)cc1
• InChI: InChI=1S/C33H44N2O5S/c1-6-7-8-9-26-10-13-28(14-11-26)33(37)35(19-20-38-3)24-32(36)34(23-31-25(2)17-21-41-31)18-16-27-12-15-29(39-4)30(22-27)40-5/h10-15,17,21-22H,6-9,16,18-20,23-24H2,1-5H3
• InChIKey: JNAHMBKHRISYKO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide (CID 4218551) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2sccc2C)cc1.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide?

The InChIKey is JNAHMBKHRISYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5S/c1-6-7-8-9-26-10-13-28(14-11-26)33(37)35(19-20-38-3)24-32(36)34(23-31-25(2)17-21-41-31)18-16-27-12-15-29(39-4)30(22-27)40-5/h10-15,17,21-22H,6-9,16,18-20,23-24H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide has a molecular weight of 580.79 g/mol, XLogP of 6.17, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-pentylbenzamide is sourced from PubChem (CID 4218551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).