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

C38H50ClN5O5 — CID 18791321

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

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide (PubChem CID 18791321) has the molecular formula C38H50ClN5O5 and a molecular weight of 692.30 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
• PubChem CID: 18791321
• Molecular Formula: C38H50ClN5O5
• Molecular Weight: 692.30 g/mol
• Exact Mass: 691.35
• IUPAC Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
• InChI: InChI=1S/C38H50ClN5O5/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)28-15-16-32(31(39)26-28)41-37(46)30-11-7-8-12-34(30)48-24-10-20-40/h7-8,11-12,14-17,25-26,29H,5-6,9-10,13,18-24,40H2,1-4H3,(H,41,46)
• InChIKey: SLWBWJZSIRNFBL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.30
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide (CID 18791321) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide.

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

The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCN)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1.

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

The InChIKey is SLWBWJZSIRNFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN5O5/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)28-15-16-32(31(39)26-28)41-37(46)30-11-7-8-12-34(30)48-24-10-20-40/h7-8,11-12,14-17,25-26,29H,5-6,9-10,13,18-24,40H2,1-4H3,(H,41,46).

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

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide has a molecular weight of 692.30 g/mol, XLogP of 6.40, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 18791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).