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

C36H47N5O6 — CID 18791291

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

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 18791291) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 18791291
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(OCCCCCC(=O)N3CCN(C)CC3)cc2)ccc1NC(=O)c1ccccc1OCCCN
• InChI: InChI=1S/C36H47N5O6/c1-39-20-22-41(23-21-39)34(42)12-5-4-8-24-46-29-16-14-28(15-17-29)40(2)36(44)27-13-18-31(33(26-27)45-3)38-35(43)30-10-6-7-11-32(30)47-25-9-19-37/h6-7,10-11,13-18,26H,4-5,8-9,12,19-25,37H2,1-3H3,(H,38,43)
• InChIKey: JKGMTVAGRZKIPT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 126.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.66
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]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 18791291) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

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

The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is COc1cc(C(=O)N(C)c2ccc(OCCCCCC(=O)N3CCN(C)CC3)cc2)ccc1NC(=O)c1ccccc1OCCCN.

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

The InChIKey is JKGMTVAGRZKIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-39-20-22-41(23-21-39)34(42)12-5-4-8-24-46-29-16-14-28(15-17-29)40(2)36(44)27-13-18-31(33(26-27)45-3)38-35(43)30-10-6-7-11-32(30)47-25-9-19-37/h6-7,10-11,13-18,26H,4-5,8-9,12,19-25,37H2,1-3H3,(H,38,43).

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

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 645.80 g/mol, XLogP of 4.66, 16 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]-3-methoxy-N-methyl-N-[4-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 18791291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).