(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide

C31H43ClN2O6 — CID 98364266

About (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide

(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (PubChem CID 98364266) has the molecular formula C31H43ClN2O6 and a molecular weight of 575.15 g/mol. Its IUPAC name is (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
• PubChem CID: 98364266
• Molecular Formula: C31H43ClN2O6
• Molecular Weight: 575.15 g/mol
• Exact Mass: 574.28
• IUPAC Name: (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc([C@H](C(=O)NC2CCCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)cc1OC
• InChI: InChI=1S/C31H43ClN2O6/c1-5-18-40-26-15-13-23(20-28(26)39-4)30(31(36)33-24-10-8-6-7-9-11-24)34(29(35)21-32)17-16-22-12-14-25(37-2)27(19-22)38-3/h12-15,19-20,24,30H,5-11,16-18,21H2,1-4H3,(H,33,36)/t30-/m1/s1
• InChIKey: JYXJUPLDNGZVIW-SSEXGKCCSA-N
• XLogP: 5.69
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide (CID 98364266) is (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is CCCOc1ccc([C@H](C(=O)NC2CCCCCC2)N(CCc2ccc(OC)c(OC)c2)C(=O)CCl)cc1OC.

What is the InChIKey of (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?

The InChIKey is JYXJUPLDNGZVIW-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H43ClN2O6/c1-5-18-40-26-15-13-23(20-28(26)39-4)30(31(36)33-24-10-8-6-7-9-11-24)34(29(35)21-32)17-16-22-12-14-25(37-2)27(19-22)38-3/h12-15,19-20,24,30H,5-11,16-18,21H2,1-4H3,(H,33,36)/t30-/m1/s1.

What are the key properties of (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide?

(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide has a molecular weight of 575.15 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide is sourced from PubChem (CID 98364266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).