5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C20H26Cl2N2O2 — CID 171295657

IUPAC5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-2-19(22-12-10-21-11-13-22)18-9-8-17(14-20(18)23)24-15-16-6-4-3-5-7-16;;/h2-9,14,19,21,23H,1,10-13,15H2;2*1H/t19-;;/m1../s1
InChIKeyDPZJLFQFHYBPPX-JQDLGSOUSA-N
MW397.35 g/mol
LogP3.95
Rot. Bonds6

About 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171295657) has the molecular formula C20H26Cl2N2O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171295657
Molecular FormulaC20H26Cl2N2O2
Molecular Weight397.35 g/mol
Exact Mass396.14
IUPAC Name5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-2-19(22-12-10-21-11-13-22)18-9-8-17(14-20(18)23)24-15-16-6-4-3-5-7-16;;/h2-9,14,19,21,23H,1,10-13,15H2;2*1H/t19-;;/m1../s1
InChIKeyDPZJLFQFHYBPPX-JQDLGSOUSA-N
XLogP3.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171283033
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283032
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171311256
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171283049
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306383
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)prop-2-enyl]piperazine
CID 171282960
2-[(1R)-1-aminoprop-2-enyl]-5-phenylmethoxyphenol
CID 171214455
1-[(1S)-1-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl]piperazine
CID 171282129
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171295657) is 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is DPZJLFQFHYBPPX-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H24N2O2.2ClH/c1-2-19(22-12-10-21-11-13-22)18-9-8-17(14-20(18)23)24-15-16-6-4-3-5-7-16;;/h2-9,14,19,21,23H,1,10-13,15H2;2*1H/t19-;;/m1../s1.
What are the key properties of 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 397.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171295657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).