N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide

C25H35N5O3 — CID 43996750

About N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide (PubChem CID 43996750) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
• PubChem CID: 43996750
• Molecular Formula: C25H35N5O3
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.27
• IUPAC Name: N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(C)CC1
• InChI: InChI=1S/C25H35N5O3/c1-5-33-23-9-7-6-8-21(23)27-25(32)24(31)26-18-22(30-16-14-29(4)15-17-30)19-10-12-20(13-11-19)28(2)3/h6-13,22H,5,14-18H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: IABJCQDDZJGOPU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide?

The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide (CID 43996750) is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide?

The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)NCC(c1ccc(N(C)C)cc1)N1CCN(C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide?

The InChIKey is IABJCQDDZJGOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-5-33-23-9-7-6-8-21(23)27-25(32)24(31)26-18-22(30-16-14-29(4)15-17-30)19-10-12-20(13-11-19)28(2)3/h6-13,22H,5,14-18H2,1-4H3,(H,26,31)(H,27,32).

What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide?

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide has a molecular weight of 453.59 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 43996750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).