N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C31H39N5O4 — CID 3946307

About N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 3946307) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 3946307
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCCCN(C)C)c2)c1
• InChI: InChI=1S/C31H39N5O4/c1-34(2)16-8-15-32-31(38)26-22-24(33-30(37)23-9-7-10-25(21-23)39-3)13-14-27(26)35-17-19-36(20-18-35)28-11-5-6-12-29(28)40-4/h5-7,9-14,21-22H,8,15-20H2,1-4H3,(H,32,38)(H,33,37)
• InChIKey: JKCFYYITVBSOJL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 3946307) is N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCCCN(C)C)c2)c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is JKCFYYITVBSOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-34(2)16-8-15-32-31(38)26-22-24(33-30(37)23-9-7-10-25(21-23)39-3)13-14-27(26)35-17-19-36(20-18-35)28-11-5-6-12-29(28)40-4/h5-7,9-14,21-22H,8,15-20H2,1-4H3,(H,32,38)(H,33,37).

What are the key properties of N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 545.68 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 3946307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).