4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid

C24H34N2O3 — CID 58216079

About 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid

4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216079) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58216079
• Molecular Formula: C24H34N2O3
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.26
• IUPAC Name: 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CCCC[C@H](C)N(C)Cc1c(C)cc(C)c(=O)n1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H34N2O3/c1-6-7-8-19(4)25(5)16-22-17(2)15-18(3)23(27)26(22)14-13-20-9-11-21(12-10-20)24(28)29/h9-12,15,19H,6-8,13-14,16H2,1-5H3,(H,28,29)/t19-/m0/s1
• InChIKey: VUIAYNBWWSEWED-IBGZPJMESA-N
• XLogP: 4.42
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58216079) is 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid is CCCC[C@H](C)N(C)Cc1c(C)cc(C)c(=O)n1CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is VUIAYNBWWSEWED-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N2O3/c1-6-7-8-19(4)25(5)16-22-17(2)15-18(3)23(27)26(22)14-13-20-9-11-21(12-10-20)24(28)29/h9-12,15,19H,6-8,13-14,16H2,1-5H3,(H,28,29)/t19-/m0/s1.

What are the key properties of 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid?

4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 398.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[[(2S)-hexan-2-yl]-methylamino]methyl]-3,5-dimethyl-6-oxo-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).