N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide

C32H49N5O3 — CID 4302018

About N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide

N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide (PubChem CID 4302018) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide
• PubChem CID: 4302018
• Molecular Formula: C32H49N5O3
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.38
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2C(=O)NCCCN(C)C)CC1
• InChI: InChI=1S/C32H49N5O3/c1-24(23-32(2,3)4)21-30(38)34-25-13-14-27(26(22-25)31(39)33-15-10-16-35(5)6)36-17-19-37(20-18-36)28-11-8-9-12-29(28)40-7/h8-9,11-14,22,24H,10,15-21,23H2,1-7H3,(H,33,39)(H,34,38)
• InChIKey: FMFRZSNYIPDRCO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide (CID 4302018) is N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2C(=O)NCCCN(C)C)CC1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide?

The InChIKey is FMFRZSNYIPDRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-24(23-32(2,3)4)21-30(38)34-25-13-14-27(26(22-25)31(39)33-15-10-16-35(5)6)36-17-19-37(20-18-36)28-11-8-9-12-29(28)40-7/h8-9,11-14,22,24H,10,15-21,23H2,1-7H3,(H,33,39)(H,34,38).

What are the key properties of N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide?

N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide has a molecular weight of 551.78 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide is sourced from PubChem (CID 4302018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).