2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide

C38H52N6O5 — CID 18791529

About 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide

2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide (PubChem CID 18791529) has the molecular formula C38H52N6O5 and a molecular weight of 672.87 g/mol. Its IUPAC name is 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
• PubChem CID: 18791529
• Molecular Formula: C38H52N6O5
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.40
• IUPAC Name: 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)cc2N)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
• InChI: InChI=1S/C38H52N6O5/c1-27-14-17-33(35(25-27)49-23-9-5-6-13-36(45)44-21-18-29(19-22-44)42(2)3)43(4)38(47)30-16-15-28(26-32(30)40)41-37(46)31-11-7-8-12-34(31)48-24-10-20-39/h7-8,11-12,14-17,25-26,29H,5-6,9-10,13,18-24,39-40H2,1-4H3,(H,41,46)
• InChIKey: QLQGPCXHMWWESU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 143.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide?

The IUPAC name of 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide (CID 18791529) is 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide.

What is the SMILES notation for 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide?

The canonical SMILES for 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)cc2N)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1.

What is the InChIKey of 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide?

The InChIKey is QLQGPCXHMWWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O5/c1-27-14-17-33(35(25-27)49-23-9-5-6-13-36(45)44-21-18-29(19-22-44)42(2)3)43(4)38(47)30-16-15-28(26-32(30)40)41-37(46)31-11-7-8-12-34(31)48-24-10-20-39/h7-8,11-12,14-17,25-26,29H,5-6,9-10,13,18-24,39-40H2,1-4H3,(H,41,46).

What are the key properties of 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide?

2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide has a molecular weight of 672.87 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 18791529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).