[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride

C16H25ClN2O4 — CID 171189215

IUPAC[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](CCO)N2CCNCC2)ccc1OC(C)=O.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-10-19)18-8-6-17-7-9-18;/h3-4,11,14,17,19H,5-10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyUGYOJCFKJJDTLQ-PFEQFJNWSA-N
MW344.84 g/mol
LogP1.37
Rot. Bonds6

About [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171189215) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171189215
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Name[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@@H](CCO)N2CCNCC2)ccc1OC(C)=O.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-10-19)18-8-6-17-7-9-18;/h3-4,11,14,17,19H,5-10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyUGYOJCFKJJDTLQ-PFEQFJNWSA-N
XLogP1.37
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171189215) is [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc([C@@H](CCO)N2CCNCC2)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is UGYOJCFKJJDTLQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-10-19)18-8-6-17-7-9-18;/h3-4,11,14,17,19H,5-10H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171189215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).