(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C21H35Cl2N3O — CID 171306669

IUPAC(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCC(C)(C)c1cc([C@@H](CC#N)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-20(2,3)15-13-16(19(25)17(14-15)21(4,5)6)18(7-8-22)24-11-9-23-10-12-24;;/h13-14,18,23,25H,7,9-12H2,1-6H3;2*1H/t18-;;/m1../s1
InChIKeyCVXSQSGATBXGQU-JPKZNVRTSA-N
MW416.44 g/mol
LogP4.69
Rot. Bonds3

About (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306669) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306669
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCC(C)(C)c1cc([C@@H](CC#N)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-20(2,3)15-13-16(19(25)17(14-15)21(4,5)6)18(7-8-22)24-11-9-23-10-12-24;;/h13-14,18,23,25H,7,9-12H2,1-6H3;2*1H/t18-;;/m1../s1
InChIKeyCVXSQSGATBXGQU-JPKZNVRTSA-N
XLogP4.69
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.69
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

2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179265
2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307577
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171308873
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181654
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306669) is (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is CC(C)(C)c1cc([C@@H](CC#N)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is CVXSQSGATBXGQU-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-20(2,3)15-13-16(19(25)17(14-15)21(4,5)6)18(7-8-22)24-11-9-23-10-12-24;;/h13-14,18,23,25H,7,9-12H2,1-6H3;2*1H/t18-;;/m1../s1.
What are the key properties of (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).