5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide

C33H35N5O5 — CID 1054188

About 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide

5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1054188) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 1054188
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCc3cccnc3)c2)c1
• InChI: InChI=1S/C33H35N5O5/c1-41-26-17-24(18-27(20-26)42-2)32(39)36-25-10-11-29(28(19-25)33(40)35-22-23-7-6-12-34-21-23)37-13-15-38(16-14-37)30-8-4-5-9-31(30)43-3/h4-12,17-21H,13-16,22H2,1-3H3,(H,35,40)(H,36,39)
• InChIKey: DXFWIWMDXURAGL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 1054188) is 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCc3cccnc3)c2)c1.

What is the InChIKey of 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is DXFWIWMDXURAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-41-26-17-24(18-27(20-26)42-2)32(39)36-25-10-11-29(28(19-25)33(40)35-22-23-7-6-12-34-21-23)37-13-15-38(16-14-37)30-8-4-5-9-31(30)43-3/h4-12,17-21H,13-16,22H2,1-3H3,(H,35,40)(H,36,39).

What are the key properties of 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 581.67 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1054188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).