4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide

C39H53N5O6 — CID 57280495

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

4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (PubChem CID 57280495) has the molecular formula C39H53N5O6 and a molecular weight of 687.88 g/mol. Its IUPAC name is 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• PubChem CID: 57280495
• Molecular Formula: C39H53N5O6
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.40
• IUPAC Name: 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
• SMILES: COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN(C)C
• InChI: InChI=1S/C39H53N5O6/c1-29-15-17-34(36(26-29)50-24-10-6-7-14-37(45)44-22-20-43(4)21-23-44)41-38(46)30-16-18-33(31(27-30)28-48-5)40-39(47)32-12-8-9-13-35(32)49-25-11-19-42(2)3/h8-9,12-13,15-18,26-27H,6-7,10-11,14,19-25,28H2,1-5H3,(H,40,47)(H,41,46)
• InChIKey: IKLOGRMBZKZHOO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	5.69
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-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide?

The IUPAC name of 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide (CID 57280495) is 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide.

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

The canonical SMILES for 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN(C)C.

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

The InChIKey is IKLOGRMBZKZHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O6/c1-29-15-17-34(36(26-29)50-24-10-6-7-14-37(45)44-22-20-43(4)21-23-44)41-38(46)30-16-18-33(31(27-30)28-48-5)40-39(47)32-12-8-9-13-35(32)49-25-11-19-42(2)3/h8-9,12-13,15-18,26-27H,6-7,10-11,14,19-25,28H2,1-5H3,(H,40,47)(H,41,46).

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

4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide has a molecular weight of 687.88 g/mol, XLogP of 5.69, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide is sourced from PubChem (CID 57280495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).