ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate

C27H38N2O5 — CID 69331796

About ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate

ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate (PubChem CID 69331796) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
• PubChem CID: 69331796
• Molecular Formula: C27H38N2O5
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.28
• IUPAC Name: ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
• SMILES: CCOC(=O)CN(C)C(=O)Oc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
• InChI: InChI=1S/C27H38N2O5/c1-7-33-26(31)18-28(6)27(32)34-25-14-13-22(30)17-24(25)23(21-11-9-8-10-12-21)15-16-29(19(2)3)20(4)5/h8-14,17,19-20,23,30H,7,15-16,18H2,1-6H3
• InChIKey: UNRVNXXPWNFKQA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate?

The IUPAC name of ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate (CID 69331796) is ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate?

The canonical SMILES for ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)Oc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.

What is the InChIKey of ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate?

The InChIKey is UNRVNXXPWNFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-7-33-26(31)18-28(6)27(32)34-25-14-13-22(30)17-24(25)23(21-11-9-8-10-12-21)15-16-29(19(2)3)20(4)5/h8-14,17,19-20,23,30H,7,15-16,18H2,1-6H3.

What are the key properties of ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate?

ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate has a molecular weight of 470.61 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate is sourced from PubChem (CID 69331796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).