3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C16H26Cl2N2O2 — CID 171287149

IUPAC3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(O)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11,15,17,19H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyCECUYNHQBNIUKE-QCUBGVIVSA-N
MW349.30 g/mol
LogP3.16
Rot. Bonds5

About 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171287149) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171287149
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(O)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11,15,17,19H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyCECUYNHQBNIUKE-QCUBGVIVSA-N
XLogP3.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171283971

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171287149) is 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=C(C)C[C@H](c1ccc(O)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is CECUYNHQBNIUKE-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11,15,17,19H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1.
What are the key properties of 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171287149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).