ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

C19H29ClN2O4 — CID 2770589

IUPACethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-3-7-16-8-5-6-9-18(16)25-15-17(22)14-20-10-12-21(13-11-20)19(23)24-4-2;/h3,5-6,8-9,17,22H,1,4,7,10-15H2,2H3;1H
InChIKeyUHWNSCQOHUQKTB-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.35
Rot. Bonds8

About ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2770589) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2770589
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Nameethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-3-7-16-8-5-6-9-18(16)25-15-17(22)14-20-10-12-21(13-11-20)19(23)24-4-2;/h3,5-6,8-9,17,22H,1,4,7,10-15H2,2H3;1H
InChIKeyUHWNSCQOHUQKTB-UHFFFAOYSA-N
XLogP2.35
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (CID 2770589) is ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is C=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is UHWNSCQOHUQKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-3-7-16-8-5-6-9-18(16)25-15-17(22)14-20-10-12-21(13-11-20)19(23)24-4-2;/h3,5-6,8-9,17,22H,1,4,7,10-15H2,2H3;1H.
What are the key properties of ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 2.35, 8 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-prop-2-enylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2770589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).