[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate

C17H26N2O3 — CID 171295426

IUPAC[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1O
InChIInChI=1S/C17H26N2O3/c1-12(2)10-15(19-8-6-18-7-9-19)14-4-5-17(16(21)11-14)22-13(3)20/h4-5,11-12,15,18,21H,6-10H2,1-3H3/t15-/m1/s1
InChIKeyIYXRYTNOPPQAFD-OAHLLOKOSA-N
MW306.41 g/mol
LogP2.31
Rot. Bonds5

About [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate

[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate (PubChem CID 171295426) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
PubChem CID171295426
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1O
InChIInChI=1S/C17H26N2O3/c1-12(2)10-15(19-8-6-18-7-9-19)14-4-5-17(16(21)11-14)22-13(3)20/h4-5,11-12,15,18,21H,6-10H2,1-3H3/t15-/m1/s1
InChIKeyIYXRYTNOPPQAFD-OAHLLOKOSA-N
XLogP2.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.31
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-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[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
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate?
The IUPAC name of [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate (CID 171295426) is [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate.
What is the SMILES notation for [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate?
The canonical SMILES for [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate is CC(=O)Oc1ccc([C@@H](CC(C)C)N2CCNCC2)cc1O.
What is the InChIKey of [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate?
The InChIKey is IYXRYTNOPPQAFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)10-15(19-8-6-18-7-9-19)14-4-5-17(16(21)11-14)22-13(3)20/h4-5,11-12,15,18,21H,6-10H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate?
[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate has a molecular weight of 306.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate is sourced from PubChem (CID 171295426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).