methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

C29H38N4O5 — CID 59016048

About methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate

methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 59016048) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
• PubChem CID: 59016048
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
• SMILES: CCn1c(CCCc2ccc(OC(C)(C)C(=O)OC)cc2)nn(CC(=O)NCc2ccc(C)c(C)c2)c1=O
• InChI: InChI=1S/C29H38N4O5/c1-7-32-25(10-8-9-22-13-15-24(16-14-22)38-29(4,5)27(35)37-6)31-33(28(32)36)19-26(34)30-18-23-12-11-20(2)21(3)17-23/h11-17H,7-10,18-19H2,1-6H3,(H,30,34)
• InChIKey: TXPZILVNORTSQM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate (CID 59016048) is methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is CCn1c(CCCc2ccc(OC(C)(C)C(=O)OC)cc2)nn(CC(=O)NCc2ccc(C)c(C)c2)c1=O.

What is the InChIKey of methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

The InChIKey is TXPZILVNORTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-7-32-25(10-8-9-22-13-15-24(16-14-22)38-29(4,5)27(35)37-6)31-33(28(32)36)19-26(34)30-18-23-12-11-20(2)21(3)17-23/h11-17H,7-10,18-19H2,1-6H3,(H,30,34).

What are the key properties of methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate?

methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 522.65 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59016048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).