ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

C19H31ClN2O4 — CID 2770635

IUPACethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2c(C)cc(C)cc2C)CC1.Cl
InChIInChI=1S/C19H30N2O4.ClH/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4;/h10-11,17,22H,5-9,12-13H2,1-4H3;1H
InChIKeySNNRYSQQOCRKGC-UHFFFAOYSA-N
MW386.92 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2770635) has the molecular formula C19H31ClN2O4 and a molecular weight of 386.92 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2770635
Molecular FormulaC19H31ClN2O4
Molecular Weight386.92 g/mol
Exact Mass386.20
IUPAC Nameethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2c(C)cc(C)cc2C)CC1.Cl
InChIInChI=1S/C19H30N2O4.ClH/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4;/h10-11,17,22H,5-9,12-13H2,1-4H3;1H
InChIKeySNNRYSQQOCRKGC-UHFFFAOYSA-N
XLogP2.55
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 52.55
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-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (CID 2770635) is ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2c(C)cc(C)cc2C)CC1.Cl.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is SNNRYSQQOCRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4.ClH/c1-5-24-19(23)21-8-6-20(7-9-21)12-17(22)13-25-18-15(3)10-14(2)11-16(18)4;/h10-11,17,22H,5-9,12-13H2,1-4H3;1H.
What are the key properties of ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 2.55, 6 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-(2,4,6-trimethylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2770635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).