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

C35H40N2O5S — CID 4120196

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide (PubChem CID 4120196) has the molecular formula C35H40N2O5S and a molecular weight of 600.78 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-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
• PubChem CID: 4120196
• Molecular Formula: C35H40N2O5S
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H40N2O5S/c1-26-18-22-43-33(26)24-36(20-17-27-11-16-31(41-3)32(23-27)42-4)34(38)25-37(19-8-21-40-2)35(39)30-14-12-29(13-15-30)28-9-6-5-7-10-28/h5-7,9-16,18,22-23H,8,17,19-21,24-25H2,1-4H3
• InChIKey: DOOVBAYRJWLVAM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	6.49
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-phenylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide (CID 4120196) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide.

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-phenylbenzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)c1ccc(-c2ccccc2)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-phenylbenzamide?

The InChIKey is DOOVBAYRJWLVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5S/c1-26-18-22-43-33(26)24-36(20-17-27-11-16-31(41-3)32(23-27)42-4)34(38)25-37(19-8-21-40-2)35(39)30-14-12-29(13-15-30)28-9-6-5-7-10-28/h5-7,9-16,18,22-23H,8,17,19-21,24-25H2,1-4H3.

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-phenylbenzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide has a molecular weight of 600.78 g/mol, XLogP of 6.49, 15 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-phenylbenzamide is sourced from PubChem (CID 4120196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).