2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H35Cl2N3O5S — CID 3960457

About 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3960457) has the molecular formula C29H35Cl2N3O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3960457
• Molecular Formula: C29H35Cl2N3O5S
• Molecular Weight: 608.59 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H35Cl2N3O5S/c1-4-39-16-7-14-34(29(36)32-28-23(30)9-5-10-24(28)31)20-27(35)33(19-22-8-6-17-40-22)15-13-21-11-12-25(37-2)26(18-21)38-3/h5-6,8-12,17-18H,4,7,13-16,19-20H2,1-3H3,(H,32,36)
• InChIKey: JADOVVDKMCFNNG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3960457) is 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is JADOVVDKMCFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5S/c1-4-39-16-7-14-34(29(36)32-28-23(30)9-5-10-24(28)31)20-27(35)33(19-22-8-6-17-40-22)15-13-21-11-12-25(37-2)26(18-21)38-3/h5-6,8-12,17-18H,4,7,13-16,19-20H2,1-3H3,(H,32,36).

What are the key properties of 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 608.59 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).