[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate

C17H24N2O3 — CID 171280937

IUPAC[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](C2CC2)N2CCNCC2)ccc1OC(C)=O
InChIInChI=1S/C17H24N2O3/c1-12(20)22-15-6-5-14(11-16(15)21-2)17(13-3-4-13)19-9-7-18-8-10-19/h5-6,11,13,17-18H,3-4,7-10H2,1-2H3/t17-/m0/s1
InChIKeyAIQJODKOQNLTOS-KRWDZBQOSA-N
MW304.39 g/mol
LogP1.98
Rot. Bonds5

About [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate

[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate (PubChem CID 171280937) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
PubChem CID171280937
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](C2CC2)N2CCNCC2)ccc1OC(C)=O
InChIInChI=1S/C17H24N2O3/c1-12(20)22-15-6-5-14(11-16(15)21-2)17(13-3-4-13)19-9-7-18-8-10-19/h5-6,11,13,17-18H,3-4,7-10H2,1-2H3/t17-/m0/s1
InChIKeyAIQJODKOQNLTOS-KRWDZBQOSA-N
XLogP1.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280944
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenol
CID 171276134
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate (CID 171280937) is [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate is COc1cc([C@H](C2CC2)N2CCNCC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate?
The InChIKey is AIQJODKOQNLTOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(20)22-15-6-5-14(11-16(15)21-2)17(13-3-4-13)19-9-7-18-8-10-19/h5-6,11,13,17-18H,3-4,7-10H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate?
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 171280937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).