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

C27H38N2O5 — CID 69331796

IUPACethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)Oc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=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
InChIKeyUNRVNXXPWNFKQA-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.03
Rot. Bonds11

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 Nameethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
PubChem CID69331796
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Nameethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)Oc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=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
InChIKeyUNRVNXXPWNFKQA-UHFFFAOYSA-N
XLogP5.03
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).