ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate

C20H32N2O4 — CID 2770568

IUPACethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2cc(C)ccc2C(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-5-25-20(24)22-10-8-21(9-11-22)13-17(23)14-26-19-12-16(4)6-7-18(19)15(2)3/h6-7,12,15,17,23H,5,8-11,13-14H2,1-4H3
InChIKeyPLSWHJDULMKPBA-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate

ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate (PubChem CID 2770568) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
PubChem CID2770568
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nameethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COc2cc(C)ccc2C(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-5-25-20(24)22-10-8-21(9-11-22)13-17(23)14-26-19-12-16(4)6-7-18(19)15(2)3/h6-7,12,15,17,23H,5,8-11,13-14H2,1-4H3
InChIKeyPLSWHJDULMKPBA-UHFFFAOYSA-N
XLogP2.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate (CID 2770568) is ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COc2cc(C)ccc2C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
The InChIKey is PLSWHJDULMKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-5-25-20(24)22-10-8-21(9-11-22)13-17(23)14-26-19-12-16(4)6-7-18(19)15(2)3/h6-7,12,15,17,23H,5,8-11,13-14H2,1-4H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate?
ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 2770568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).