4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide

C43H53N5O6 — CID 18791544

About 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide

4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide (PubChem CID 18791544) has the molecular formula C43H53N5O6 and a molecular weight of 735.93 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
• PubChem CID: 18791544
• Molecular Formula: C43H53N5O6
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.40
• IUPAC Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(OCc3ccccc3)c2)c(OCCCCCC(=O)N2CCN(C)CC2)c1
• InChI: InChI=1S/C43H53N5O6/c1-32-18-21-37(40(29-32)53-27-11-5-8-17-41(49)48-25-23-46(2)24-26-48)47(3)43(51)34-19-20-36(39(30-34)54-31-33-13-6-4-7-14-33)45-42(50)35-15-9-10-16-38(35)52-28-12-22-44/h4,6-7,9-10,13-16,18-21,29-30H,5,8,11-12,17,22-28,31,44H2,1-3H3,(H,45,50)
• InChIKey: CKMOVDZLRYCKRP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 126.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide?

The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide (CID 18791544) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide.

What is the SMILES notation for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide?

The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(OCc3ccccc3)c2)c(OCCCCCC(=O)N2CCN(C)CC2)c1.

What is the InChIKey of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide?

The InChIKey is CKMOVDZLRYCKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N5O6/c1-32-18-21-37(40(29-32)53-27-11-5-8-17-41(49)48-25-23-46(2)24-26-48)47(3)43(51)34-19-20-36(39(30-34)54-31-33-13-6-4-7-14-33)45-42(50)35-15-9-10-16-38(35)52-28-12-22-44/h4,6-7,9-10,13-16,18-21,29-30H,5,8,11-12,17,22-28,31,44H2,1-3H3,(H,45,50).

What are the key properties of 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide?

4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide has a molecular weight of 735.93 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 18791544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).