4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride

C34H45Cl2N5O5 — CID 18791660

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

4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride (PubChem CID 18791660) has the molecular formula C34H45Cl2N5O5 and a molecular weight of 674.67 g/mol. Its IUPAC name is 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
• PubChem CID: 18791660
• Molecular Formula: C34H45Cl2N5O5
• Molecular Weight: 674.67 g/mol
• Exact Mass: 673.28
• IUPAC Name: 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1N.Cl.Cl
• InChI: InChI=1S/C34H43N5O5.2ClH/c1-24-13-16-29(31(22-24)44-21-9-5-6-12-32(40)39-19-17-37(2)18-20-39)38(3)34(42)25-14-15-28(30(23-25)43-4)36-33(41)26-10-7-8-11-27(26)35;;/h7-8,10-11,13-16,22-23H,5-6,9,12,17-21,35H2,1-4H3,(H,36,41);2*1H
• InChIKey: BUFFPZVDONYHBC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride?

The IUPAC name of 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride (CID 18791660) is 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride.

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

The canonical SMILES for 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1N.Cl.Cl.

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

The InChIKey is BUFFPZVDONYHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5.2ClH/c1-24-13-16-29(31(22-24)44-21-9-5-6-12-32(40)39-19-17-37(2)18-20-39)38(3)34(42)25-14-15-28(30(23-25)43-4)36-33(41)26-10-7-8-11-27(26)35;;/h7-8,10-11,13-16,22-23H,5-6,9,12,17-21,35H2,1-4H3,(H,36,41);2*1H.

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

4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride has a molecular weight of 674.67 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 18791660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).