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

C18H30Cl2N2O3 — CID 171310476

IUPAC[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@H](CCC(C)C)N2CCNCC2)cc1O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-13(2)4-6-16(20-10-8-19-9-11-20)15-5-7-18(17(22)12-15)23-14(3)21;;/h5,7,12-13,16,19,22H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyNJJCFBLYINUMJH-SQKCAUCHSA-N
MW393.36 g/mol
LogP3.54
Rot. Bonds6

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

[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride (PubChem CID 171310476) has the molecular formula C18H30Cl2N2O3 and a molecular weight of 393.36 g/mol. Its IUPAC name is [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
PubChem CID171310476
Molecular FormulaC18H30Cl2N2O3
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@H](CCC(C)C)N2CCNCC2)cc1O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-13(2)4-6-16(20-10-8-19-9-11-20)15-5-7-18(17(22)12-15)23-14(3)21;;/h5,7,12-13,16,19,22H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyNJJCFBLYINUMJH-SQKCAUCHSA-N
XLogP3.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171295426
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
2-ethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310734
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride (CID 171310476) is [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride is CC(=O)Oc1ccc([C@H](CCC(C)C)N2CCNCC2)cc1O.Cl.Cl.
What is the InChIKey of [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
The InChIKey is NJJCFBLYINUMJH-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H28N2O3.2ClH/c1-13(2)4-6-16(20-10-8-19-9-11-20)15-5-7-18(17(22)12-15)23-14(3)21;;/h5,7,12-13,16,19,22H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride?
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171310476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).