[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate

C17H26N2O3 — CID 171280951

IUPAC[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
SMILESCCC[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-4-5-15(19-10-8-18-9-11-19)14-6-7-16(22-13(2)20)17(12-14)21-3/h6-7,12,15,18H,4-5,8-11H2,1-3H3/t15-/m0/s1
InChIKeySYLYPNXGHKLFPD-HNNXBMFYSA-N
MW306.41 g/mol
LogP2.37
Rot. Bonds6

About [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate

[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate (PubChem CID 171280951) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
PubChem CID171280951
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
SMILESCCC[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-4-5-15(19-10-8-18-9-11-19)14-6-7-16(22-13(2)20)17(12-14)21-3/h6-7,12,15,18H,4-5,8-11H2,1-3H3/t15-/m0/s1
InChIKeySYLYPNXGHKLFPD-HNNXBMFYSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[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-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
CID 171307016
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
CID 171280252

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate (CID 171280951) is [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate is CCC[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.
What is the InChIKey of [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate?
The InChIKey is SYLYPNXGHKLFPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-5-15(19-10-8-18-9-11-19)14-6-7-16(22-13(2)20)17(12-14)21-3/h6-7,12,15,18H,4-5,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate?
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate has a molecular weight of 306.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate is sourced from PubChem (CID 171280951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).