4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride

C17H28Cl2N2O3 — CID 171278888

IUPAC4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@H](CC1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-21-15-10-13(20)11-16(22-2)17(15)14(9-12-3-4-12)19-7-5-18-6-8-19;;/h10-12,14,18,20H,3-9H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyRLLMYUIREVFHAF-UTLKBRERSA-N
MW379.33 g/mol
LogP3.00
Rot. Bonds6

About 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride

4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride (PubChem CID 171278888) has the molecular formula C17H28Cl2N2O3 and a molecular weight of 379.33 g/mol. Its IUPAC name is 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
PubChem CID171278888
Molecular FormulaC17H28Cl2N2O3
Molecular Weight379.33 g/mol
Exact Mass378.15
IUPAC Name4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@H](CC1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-21-15-10-13(20)11-16(22-2)17(15)14(9-12-3-4-12)19-7-5-18-6-8-19;;/h10-12,14,18,20H,3-9H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyRLLMYUIREVFHAF-UTLKBRERSA-N
XLogP3.00
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethoxyphenyl)ethyl]piperazine
CID 171274739
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171181788
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-hydroxy-4-methoxybenzonitrile;dihydrochloride
CID 171299145
3,5-dimethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310995
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3-diol;dihydrochloride
CID 171273867
3,5-dimethoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309229

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The IUPAC name of 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride (CID 171278888) is 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride.
What is the SMILES notation for 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The canonical SMILES for 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride is COc1cc(O)cc(OC)c1[C@H](CC1CC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The InChIKey is RLLMYUIREVFHAF-UTLKBRERSA-N. The full InChI is InChI=1S/C17H26N2O3.2ClH/c1-21-15-10-13(20)11-16(22-2)17(15)14(9-12-3-4-12)19-7-5-18-6-8-19;;/h10-12,14,18,20H,3-9H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride has a molecular weight of 379.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride is sourced from PubChem (CID 171278888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).