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

C38H51N5O6 — CID 18791296

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

4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 18791296) has the molecular formula C38H51N5O6 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 18791296
• Molecular Formula: C38H51N5O6
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.38
• IUPAC Name: 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OC(C)CCN
• InChI: InChI=1S/C38H51N5O6/c1-27-14-17-32(35(25-27)48-24-10-6-7-13-36(44)43-22-20-41(3)21-23-43)42(4)38(46)29-15-16-31(34(26-29)47-5)40-37(45)30-11-8-9-12-33(30)49-28(2)18-19-39/h8-9,11-12,14-17,25-26,28H,6-7,10,13,18-24,39H2,1-5H3,(H,40,45)
• InChIKey: JBNXJGINCVDQLN-UHFFFAOYSA-N
• XLogP: 5.36
• 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	5.36
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-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 18791296) is 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

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

The canonical SMILES for 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OC(C)CCN.

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

The InChIKey is JBNXJGINCVDQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O6/c1-27-14-17-32(35(25-27)48-24-10-6-7-13-36(44)43-22-20-41(3)21-23-43)42(4)38(46)29-15-16-31(34(26-29)47-5)40-37(45)30-11-8-9-12-33(30)49-28(2)18-19-39/h8-9,11-12,14-17,25-26,28H,6-7,10,13,18-24,39H2,1-5H3,(H,40,45).

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

4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 673.86 g/mol, XLogP of 5.36, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 18791296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).