(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

C15H19Cl4N3O — CID 153284028

IUPAC(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-13-14(8-11(10)17)20(9-19-13)6-2-3-12-15(21)4-1-5-18-12;;/h2-3,7-9,12,15,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,15+;;/m1../s1
InChIKeyOAXCHTWEBPGZJI-DVHRCRDBSA-N
MW399.15 g/mol
LogP3.86
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (PubChem CID 153284028) has the molecular formula C15H19Cl4N3O and a molecular weight of 399.15 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
PubChem CID153284028
Molecular FormulaC15H19Cl4N3O
Molecular Weight399.15 g/mol
Exact Mass397.03
IUPAC Name(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-13-14(8-11(10)17)20(9-19-13)6-2-3-12-15(21)4-1-5-18-12;;/h2-3,7-9,12,15,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,15+;;/m1../s1
InChIKeyOAXCHTWEBPGZJI-DVHRCRDBSA-N
XLogP3.86
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.86
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

5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole
CID 153284016
(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 142746501
(2R,3S)-2-[(2Z)-3-(5,6-dichlorobenzimidazol-1-yl)-2-methoxyiminopropyl]piperidin-3-ol
CID 126730847
(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284008
(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284041
5-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
CID 160891982
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746476
1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylic acid;methane
CID 157173027
(2R,3S)-2-[3-(5-bromo-6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746395
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304307
methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
CID 161113355
(2R,3S)-2-[3-(5,6-dibromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304190

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (CID 153284028) is (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The InChIKey is OAXCHTWEBPGZJI-DVHRCRDBSA-N. The full InChI is InChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-13-14(8-11(10)17)20(9-19-13)6-2-3-12-15(21)4-1-5-18-12;;/h2-3,7-9,12,15,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,15+;;/m1../s1.
What are the key properties of (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride has a molecular weight of 399.15 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 153284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).