[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate

C16H21N3O3 — CID 171307016

IUPAC[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC(C)=O
InChIInChI=1S/C16H21N3O3/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-6-17)19-9-7-18-8-10-19/h3-4,11,14,18H,5,7-10H2,1-2H3/t14-/m1/s1
InChIKeyZRDQZGJXQOJHSR-CQSZACIVSA-N
MW303.36 g/mol
LogP1.48
Rot. Bonds5

About [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate

[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate (PubChem CID 171307016) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
PubChem CID171307016
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC(C)=O
InChIInChI=1S/C16H21N3O3/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-6-17)19-9-7-18-8-10-19/h3-4,11,14,18H,5,7-10H2,1-2H3/t14-/m1/s1
InChIKeyZRDQZGJXQOJHSR-CQSZACIVSA-N
XLogP1.48
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
[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)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate (CID 171307016) is [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate is COc1cc([C@@H](CC#N)N2CCNCC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate?
The InChIKey is ZRDQZGJXQOJHSR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(20)22-15-4-3-13(11-16(15)21-2)14(5-6-17)19-9-7-18-8-10-19/h3-4,11,14,18H,5,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate?
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate has a molecular weight of 303.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 171307016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).