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

C35H39N5O3 — CID 3450416

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

5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 3450416) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 3450416
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2C(=O)NCc2cccnc2)CC1
• InChI: InChI=1S/C35H39N5O3/c1-35(2,3)27-13-11-26(12-14-27)33(41)38-28-15-16-30(29(22-28)34(42)37-24-25-8-7-17-36-23-25)39-18-20-40(21-19-39)31-9-5-6-10-32(31)43-4/h5-17,22-23H,18-21,24H2,1-4H3,(H,37,42)(H,38,41)
• InChIKey: JLAWXYJXGVJNHU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 3450416) is 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2C(=O)NCc2cccnc2)CC1.

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

The InChIKey is JLAWXYJXGVJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-35(2,3)27-13-11-26(12-14-27)33(41)38-28-15-16-30(29(22-28)34(42)37-24-25-8-7-17-36-23-25)39-18-20-40(21-19-39)31-9-5-6-10-32(31)43-4/h5-17,22-23H,18-21,24H2,1-4H3,(H,37,42)(H,38,41).

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

5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 577.73 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylbenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 3450416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).