N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide

C38H44N4O3 — CID 22011000

About N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide

N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 22011000) has the molecular formula C38H44N4O3 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
• PubChem CID: 22011000
• Molecular Formula: C38H44N4O3
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.34
• IUPAC Name: N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
• SMILES: Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3OCCCCCN3CCN(C)CC3)cc2)cc1
• InChI: InChI=1S/C38H44N4O3/c1-29-15-17-30(18-16-29)33-11-5-6-12-34(33)37(43)39-32-21-19-31(20-22-32)38(44)41(3)35-13-7-8-14-36(35)45-28-10-4-9-23-42-26-24-40(2)25-27-42/h5-8,11-22H,4,9-10,23-28H2,1-3H3,(H,39,43)
• InChIKey: QYTZNXLNWGGDON-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?

The IUPAC name of N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide (CID 22011000) is N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide.

What is the SMILES notation for N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?

The canonical SMILES for N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3OCCCCCN3CCN(C)CC3)cc2)cc1.

What is the InChIKey of N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?

The InChIKey is QYTZNXLNWGGDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3/c1-29-15-17-30(18-16-29)33-11-5-6-12-34(33)37(43)39-32-21-19-31(20-22-32)38(44)41(3)35-13-7-8-14-36(35)45-28-10-4-9-23-42-26-24-40(2)25-27-42/h5-8,11-22H,4,9-10,23-28H2,1-3H3,(H,39,43).

What are the key properties of N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide?

N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 604.80 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 22011000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).