ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

C18H28N2O4 — CID 885375

IUPACethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@@H](O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O4/c1-4-23-18(22)20-9-7-19(8-10-20)12-16(21)13-24-17-6-5-14(2)15(3)11-17/h5-6,11,16,21H,4,7-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZVSPRFZISXPVNX-MRXNPFEDSA-N
MW336.43 g/mol
LogP1.82
Rot. Bonds6

About ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 885375) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID885375
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@@H](O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O4/c1-4-23-18(22)20-9-7-19(8-10-20)12-16(21)13-24-17-6-5-14(2)15(3)11-17/h5-6,11,16,21H,4,7-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZVSPRFZISXPVNX-MRXNPFEDSA-N
XLogP1.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 16800328
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate (CID 885375) is ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@@H](O)COc2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is ZVSPRFZISXPVNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-23-18(22)20-9-7-19(8-10-20)12-16(21)13-24-17-6-5-14(2)15(3)11-17/h5-6,11,16,21H,4,7-10,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 885375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).