ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C31H39N3O5 — CID 23159323

About ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 23159323) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 23159323
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)NC2CC2)Cc2nc(-c3ccccc3)oc2C)cc1C
• InChI: InChI=1S/C31H39N3O5/c1-7-37-30(36)31(5,6)39-28-20(2)15-23(16-21(28)3)17-34(19-27(35)32-25-13-14-25)18-26-22(4)38-29(33-26)24-11-9-8-10-12-24/h8-12,15-16,25H,7,13-14,17-19H2,1-6H3,(H,32,35)
• InChIKey: NBDKETLRJMCSSQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 23159323) is ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)NC2CC2)Cc2nc(-c3ccccc3)oc2C)cc1C.

What is the InChIKey of ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is NBDKETLRJMCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-7-37-30(36)31(5,6)39-28-20(2)15-23(16-21(28)3)17-34(19-27(35)32-25-13-14-25)18-26-22(4)38-29(33-26)24-11-9-8-10-12-24/h8-12,15-16,25H,7,13-14,17-19H2,1-6H3,(H,32,35).

What are the key properties of ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 533.67 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 23159323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).