(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

C15H19Cl4N3O — CID 142746501

IUPAC(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h2-3,7-9,12,14,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,14+;;/m1../s1
InChIKeyUMAMDEPLKNDMJT-WPJNHPEVSA-N
MW399.15 g/mol
LogP3.86
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (PubChem CID 142746501) has the molecular formula C15H19Cl4N3O and a molecular weight of 399.15 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
PubChem CID142746501
Molecular FormulaC15H19Cl4N3O
Molecular Weight399.15 g/mol
Exact Mass397.03
IUPAC Name(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h2-3,7-9,12,14,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,14+;;/m1../s1
InChIKeyUMAMDEPLKNDMJT-WPJNHPEVSA-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

(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284028
(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284008
5,6-dichloro-1-[(E)-3-[(2S)-pyrrolidin-2-yl]prop-2-enyl]benzimidazole
CID 153284016
(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 135304282
(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284041
(2R,3S)-2-[3-[5-chloro-7-(4-methylthiophen-3-yl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304119
(2R,3S)-2-[3-[5-chloro-7-(3-methylimidazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;methane
CID 158060116
(2R,3S)-2-[3-[5-chloro-7-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304685
1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
CID 126716140
5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one
CID 135304121
3,5-dichloro-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196064
methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
CID 161113355

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (CID 142746501) is (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1cnc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The InChIKey is UMAMDEPLKNDMJT-WPJNHPEVSA-N. The full InChI is InChI=1S/C15H17Cl2N3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h2-3,7-9,12,14,18,21H,1,4-6H2;2*1H/b3-2+;;/t12-,14+;;/m1../s1.
What are the key properties of (2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[(E)-3-(5,7-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-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 142746501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).