3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride

C17H27Cl2N3O2 — CID 171299109

IUPAC3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
SMILESCOc1cc(C#N)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C17H25N3O2.2ClH/c1-17(2,3)16(20-7-5-19-6-8-20)13-9-12(11-18)10-14(22-4)15(13)21;;/h9-10,16,19,21H,5-8H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyAUEQPMWKHAXFOL-GGMCWBHBSA-N
MW376.33 g/mol
LogP3.11
Rot. Bonds3

About 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride

3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride (PubChem CID 171299109) has the molecular formula C17H27Cl2N3O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
PubChem CID171299109
Molecular FormulaC17H27Cl2N3O2
Molecular Weight376.33 g/mol
Exact Mass375.15
IUPAC Name3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
SMILESCOc1cc(C#N)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C17H25N3O2.2ClH/c1-17(2,3)16(20-7-5-19-6-8-20)13-9-12(11-18)10-14(22-4)15(13)21;;/h9-10,16,19,21H,5-8H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyAUEQPMWKHAXFOL-GGMCWBHBSA-N
XLogP3.11
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795
1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273581
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171285692
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride?
The IUPAC name of 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride (CID 171299109) is 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride.
What is the SMILES notation for 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride?
The canonical SMILES for 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride is COc1cc(C#N)cc([C@@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl.
What is the InChIKey of 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride?
The InChIKey is AUEQPMWKHAXFOL-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H25N3O2.2ClH/c1-17(2,3)16(20-7-5-19-6-8-20)13-9-12(11-18)10-14(22-4)15(13)21;;/h9-10,16,19,21H,5-8H2,1-4H3;2*1H/t16-;;/m1../s1.
What are the key properties of 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride?
3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171299109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).