(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride

C16H20Cl3N3O — CID 153284020

IUPAC(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride
SMILESCc1c(Cl)ccc2c1ncn2CC#C[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C16H18ClN3O.2ClH/c1-11-12(17)6-7-14-16(11)19-10-20(14)9-3-4-13-15(21)5-2-8-18-13;;/h6-7,10,13,15,18,21H,2,5,8-9H2,1H3;2*1H/t13-,15+;;/m1../s1
InChIKeyPKENSACMWRVXOS-QPGQKYJFSA-N
MW376.72 g/mol
LogP2.96
Rot. Bonds1

About (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride (PubChem CID 153284020) has the molecular formula C16H20Cl3N3O and a molecular weight of 376.72 g/mol. Its IUPAC name is (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride
PubChem CID153284020
Molecular FormulaC16H20Cl3N3O
Molecular Weight376.72 g/mol
Exact Mass375.07
IUPAC Name(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride
SMILESCc1c(Cl)ccc2c1ncn2CC#C[C@H]1NCCC[C@@H]1O.Cl.Cl
InChIInChI=1S/C16H18ClN3O.2ClH/c1-11-12(17)6-7-14-16(11)19-10-20(14)9-3-4-13-15(21)5-2-8-18-13;;/h6-7,10,13,15,18,21H,2,5,8-9H2,1H3;2*1H/t13-,15+;;/m1../s1
InChIKeyPKENSACMWRVXOS-QPGQKYJFSA-N
XLogP2.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[3-(4,5-dichlorobenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716029
2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol
CID 135304299
(2R,3S)-2-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716041
(2R,3S)-2-[3-(7-chloro-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304233
(2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304029
(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284028
6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482464
1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
CID 126716140
(2R,3S)-2-[3-(6-bromo-7-methylimidazo[4,5-b]pyridin-3-yl)propyl]piperidin-3-ol
CID 135304077
1-(4-chlorophenyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512235
8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
CID 75690477
6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
CID 142602083

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride (CID 153284020) is (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride is Cc1c(Cl)ccc2c1ncn2CC#C[C@H]1NCCC[C@@H]1O.Cl.Cl.
What is the InChIKey of (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride?
The InChIKey is PKENSACMWRVXOS-QPGQKYJFSA-N. The full InChI is InChI=1S/C16H18ClN3O.2ClH/c1-11-12(17)6-7-14-16(11)19-10-20(14)9-3-4-13-15(21)5-2-8-18-13;;/h6-7,10,13,15,18,21H,2,5,8-9H2,1H3;2*1H/t13-,15+;;/m1../s1.
What are the key properties of (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride has a molecular weight of 376.72 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 153284020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).