lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate

C30H41LiN2O4 — CID 20699199

About lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate

lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate (PubChem CID 20699199) has the molecular formula C30H41LiN2O4 and a molecular weight of 500.61 g/mol. Its IUPAC name is lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate.

Molecular Properties

• Compound Name: lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
• PubChem CID: 20699199
• Molecular Formula: C30H41LiN2O4
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.32
• IUPAC Name: lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
• SMILES: COCCCC(NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C30H42N2O4.Li/c1-22-10-7-8-13-25(22)27-20-24(21-32(2)18-17-23-11-5-4-6-12-23)15-16-26(27)29(33)31-28(30(34)35)14-9-19-36-3;/h7-8,10,13,15-16,20,23,28H,4-6,9,11-12,14,17-19,21H2,1-3H3,(H,31,33)(H,34,35);/q;+1/p-1
• InChIKey: VONMVIAQLITPBS-UHFFFAOYSA-M
• XLogP: 1.34
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate?

The IUPAC name of lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate (CID 20699199) is lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate.

What is the SMILES notation for lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate?

The canonical SMILES for lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate is COCCCC(NC(=O)c1ccc(CN(C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate?

The InChIKey is VONMVIAQLITPBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42N2O4.Li/c1-22-10-7-8-13-25(22)27-20-24(21-32(2)18-17-23-11-5-4-6-12-23)15-16-26(27)29(33)31-28(30(34)35)14-9-19-36-3;/h7-8,10,13,15-16,20,23,28H,4-6,9,11-12,14,17-19,21H2,1-3H3,(H,31,33)(H,34,35);/q;+1/p-1.

What are the key properties of lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate?

lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate has a molecular weight of 500.61 g/mol, XLogP of 1.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate is sourced from PubChem (CID 20699199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).