2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride

C23H34Cl2N2O2 — CID 171311256

IUPAC2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-18(2)8-11-22(25-14-12-24-13-15-25)21-10-9-20(16-23(21)26)27-17-19-6-4-3-5-7-19;;/h3-7,9-10,16,18,22,24,26H,8,11-15,17H2,1-2H3;2*1H/t22-;;/m1../s1
InChIKeyCXOUNKPWNLPJAJ-GJICFQLNSA-N
MW441.44 g/mol
LogP5.20
Rot. Bonds8

About 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride

2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride (PubChem CID 171311256) has the molecular formula C23H34Cl2N2O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
PubChem CID171311256
Molecular FormulaC23H34Cl2N2O2
Molecular Weight441.44 g/mol
Exact Mass440.20
IUPAC Name2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
SMILESCC(C)CC[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-18(2)8-11-22(25-14-12-24-13-15-25)21-10-9-20(16-23(21)26)27-17-19-6-4-3-5-7-19;;/h3-7,9-10,16,18,22,24,26H,8,11-15,17H2,1-2H3;2*1H/t22-;;/m1../s1
InChIKeyCXOUNKPWNLPJAJ-GJICFQLNSA-N
XLogP5.20
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306383
5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171295657
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171283049
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol;hydrochloride
CID 171168695
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride?
The IUPAC name of 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride (CID 171311256) is 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride is CC(C)CC[C@H](c1ccc(OCc2ccccc2)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride?
The InChIKey is CXOUNKPWNLPJAJ-GJICFQLNSA-N. The full InChI is InChI=1S/C23H32N2O2.2ClH/c1-18(2)8-11-22(25-14-12-24-13-15-25)21-10-9-20(16-23(21)26)27-17-19-6-4-3-5-7-19;;/h3-7,9-10,16,18,22,24,26H,8,11-15,17H2,1-2H3;2*1H/t22-;;/m1../s1.
What are the key properties of 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride?
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride has a molecular weight of 441.44 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride is sourced from PubChem (CID 171311256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).