[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride

C19H32Cl2N2O3 — CID 171310370

IUPAC[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](CCC(C)C)N2CCNCC2)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C19H30N2O3.2ClH/c1-14(2)5-7-17(21-11-9-20-10-12-21)16-6-8-18(24-15(3)22)19(13-16)23-4;;/h6,8,13-14,17,20H,5,7,9-12H2,1-4H3;2*1H/t17-;;/m0../s1
InChIKeyXJYCLPZTABYCNM-RMRYJAPISA-N
MW407.38 g/mol
LogP3.85
Rot. Bonds7

About [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride

[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride (PubChem CID 171310370) has the molecular formula C19H32Cl2N2O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
PubChem CID171310370
Molecular FormulaC19H32Cl2N2O3
Molecular Weight407.38 g/mol
Exact Mass406.18
IUPAC Name[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](CCC(C)C)N2CCNCC2)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C19H30N2O3.2ClH/c1-14(2)5-7-17(21-11-9-20-10-12-21)16-6-8-18(24-15(3)22)19(13-16)23-4;;/h6,8,13-14,17,20H,5,7,9-12H2,1-4H3;2*1H/t17-;;/m0../s1
InChIKeyXJYCLPZTABYCNM-RMRYJAPISA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.85
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-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[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-[(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
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
[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-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride (CID 171310370) is [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride is COc1cc([C@H](CCC(C)C)N2CCNCC2)ccc1OC(C)=O.Cl.Cl.
What is the InChIKey of [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The InChIKey is XJYCLPZTABYCNM-RMRYJAPISA-N. The full InChI is InChI=1S/C19H30N2O3.2ClH/c1-14(2)5-7-17(21-11-9-20-10-12-21)16-6-8-18(24-15(3)22)19(13-16)23-4;;/h6,8,13-14,17,20H,5,7,9-12H2,1-4H3;2*1H/t17-;;/m0../s1.
What are the key properties of [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride has a molecular weight of 407.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171310370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).