2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide

C38H51N5O6 — CID 18791601

About 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide

2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide (PubChem CID 18791601) has the molecular formula C38H51N5O6 and a molecular weight of 673.86 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide
• PubChem CID: 18791601
• Molecular Formula: C38H51N5O6
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.38
• IUPAC Name: 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccc(C)cc1OCCCN
• InChI: InChI=1S/C38H51N5O6/c1-27-11-14-30(33(24-27)48-23-9-17-39)37(45)40-31-15-13-29(26-34(31)47-5)38(46)42(4)32-16-12-28(2)25-35(32)49-22-8-6-7-10-36(44)43-20-18-41(3)19-21-43/h11-16,24-26H,6-10,17-23,39H2,1-5H3,(H,40,45)
• InChIKey: XNUAFBUXHVNDST-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 126.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.28
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 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide?

The IUPAC name of 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide (CID 18791601) is 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide.

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

The canonical SMILES for 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccc(C)cc1OCCCN.

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

The InChIKey is XNUAFBUXHVNDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O6/c1-27-11-14-30(33(24-27)48-23-9-17-39)37(45)40-31-15-13-29(26-34(31)47-5)38(46)42(4)32-16-12-28(2)25-35(32)49-22-8-6-7-10-36(44)43-20-18-41(3)19-21-43/h11-16,24-26H,6-10,17-23,39H2,1-5H3,(H,40,45).

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

2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide has a molecular weight of 673.86 g/mol, XLogP of 5.28, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropoxy)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 18791601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).