tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C29H34Cl2N2O3 — CID 58215994

About tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58215994) has the molecular formula C29H34Cl2N2O3 and a molecular weight of 529.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58215994
• Molecular Formula: C29H34Cl2N2O3
• Molecular Weight: 529.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: Cc1cccc(C(C)N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C29H34Cl2N2O3/c1-19-8-7-9-23(16-19)20(2)32(6)18-26-24(30)17-25(31)27(34)33(26)15-14-21-10-12-22(13-11-21)28(35)36-29(3,4)5/h7-13,16-17,20H,14-15,18H2,1-6H3
• InChIKey: SPRFWZAWIYOJOY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58215994) is tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is Cc1cccc(C(C)N(C)Cc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is SPRFWZAWIYOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3/c1-19-8-7-9-23(16-19)20(2)32(6)18-26-24(30)17-25(31)27(34)33(26)15-14-21-10-12-22(13-11-21)28(35)36-29(3,4)5/h7-13,16-17,20H,14-15,18H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 529.51 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3,5-dichloro-2-[[methyl-[1-(3-methylphenyl)ethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58215994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).