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

C34H46N2O5S — CID 4062723

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide (PubChem CID 4062723) has the molecular formula C34H46N2O5S and a molecular weight of 594.82 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
• PubChem CID: 4062723
• Molecular Formula: C34H46N2O5S
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.31
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CCCOC)CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2sccc2C)cc1
• InChI: InChI=1S/C34H46N2O5S/c1-6-7-8-10-27-11-14-29(15-12-27)34(38)36(19-9-21-39-3)25-33(37)35(24-32-26(2)18-22-42-32)20-17-28-13-16-30(40-4)31(23-28)41-5/h11-16,18,22-23H,6-10,17,19-21,24-25H2,1-5H3
• InChIKey: GIPHRMJUUIMPFF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	6.56
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-(3-methoxypropyl)-4-pentylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide (CID 4062723) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide.

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

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCCOC)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-(3-methoxypropyl)-4-pentylbenzamide?

The InChIKey is GIPHRMJUUIMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O5S/c1-6-7-8-10-27-11-14-29(15-12-27)34(38)36(19-9-21-39-3)25-33(37)35(24-32-26(2)18-22-42-32)20-17-28-13-16-30(40-4)31(23-28)41-5/h11-16,18,22-23H,6-10,17,19-21,24-25H2,1-5H3.

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-pentylbenzamide has a molecular weight of 594.82 g/mol, XLogP of 6.56, 18 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-(3-methoxypropyl)-4-pentylbenzamide is sourced from PubChem (CID 4062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).