2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide

C32H34N4O4 — CID 43821000

About 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide

2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide (PubChem CID 43821000) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
• PubChem CID: 43821000
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C32H34N4O4/c1-35(2)27-15-13-26(14-16-27)34-32(38)31(25-12-17-28(39-3)29(20-25)40-4)36(22-24-11-8-18-33-21-24)30(37)19-23-9-6-5-7-10-23/h5-18,20-21,31H,19,22H2,1-4H3,(H,34,38)
• InChIKey: DMQIMSNEWHRZTJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide (CID 43821000) is 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide is COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2cccnc2)C(=O)Cc2ccccc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide?

The InChIKey is DMQIMSNEWHRZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-35(2)27-15-13-26(14-16-27)34-32(38)31(25-12-17-28(39-3)29(20-25)40-4)36(22-24-11-8-18-33-21-24)30(37)19-23-9-6-5-7-10-23/h5-18,20-21,31H,19,22H2,1-4H3,(H,34,38).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide?

2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide has a molecular weight of 538.65 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]acetamide is sourced from PubChem (CID 43821000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).