2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

C27H35ClN2O5 — CID 86810155

About 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 86810155) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 86810155
• Molecular Formula: C27H35ClN2O5
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)c1
• InChI: InChI=1S/C27H35ClN2O5/c1-33-22-11-7-8-20(17-22)26(27(32)29-21-9-5-4-6-10-21)30(25(31)18-28)15-14-19-12-13-23(34-2)24(16-19)35-3/h7-8,11-13,16-17,21,26H,4-6,9-10,14-15,18H2,1-3H3,(H,29,32)
• InChIKey: DIEWAIFUYBDPBH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 86810155) is 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)c1.

What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is DIEWAIFUYBDPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-33-22-11-7-8-20(17-22)26(27(32)29-21-9-5-4-6-10-21)30(25(31)18-28)15-14-19-12-13-23(34-2)24(16-19)35-3/h7-8,11-13,16-17,21,26H,4-6,9-10,14-15,18H2,1-3H3,(H,29,32).

What are the key properties of 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 503.04 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 86810155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).