2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol

C17H22BrN3O — CID 135304299

IUPAC2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol
SMILESC/C(=C\C1NCCCC1O)Cn1cnc2c(C)c(Br)ccc21
InChIInChI=1S/C17H22BrN3O/c1-11(8-14-16(22)4-3-7-19-14)9-21-10-20-17-12(2)13(18)5-6-15(17)21/h5-6,8,10,14,16,19,22H,3-4,7,9H2,1-2H3/b11-8+
InChIKeyPVJVTEMHISZYOW-DHZHZOJOSA-N
MW364.29 g/mol
LogP3.17
Rot. Bonds3

About 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol

2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol (PubChem CID 135304299) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol
PubChem CID135304299
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol
SMILESC/C(=C\C1NCCCC1O)Cn1cnc2c(C)c(Br)ccc21
InChIInChI=1S/C17H22BrN3O/c1-11(8-14-16(22)4-3-7-19-14)9-21-10-20-17-12(2)13(18)5-6-15(17)21/h5-6,8,10,14,16,19,22H,3-4,7,9H2,1-2H3/b11-8+
InChIKeyPVJVTEMHISZYOW-DHZHZOJOSA-N
XLogP3.17
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.17
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-[3-(5-bromo-4-methylbenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716041
(2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304029
(2R,3S)-2-[3-(6-bromo-7-methylimidazo[4,5-b]pyridin-3-yl)propyl]piperidin-3-ol
CID 135304077
(2R,3S)-2-[3-(5-chloro-4-methylbenzimidazol-1-yl)prop-1-ynyl]piperidin-3-ol;dihydrochloride
CID 153284020
(2R,3S)-2-[3-(5-bromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304084
(2R,3S)-2-[3-(5-bromoimidazo[4,5-b]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304241
(2R,3S)-2-[3-(4,5-dichlorobenzimidazol-1-yl)-2-hydroxypropyl]piperidin-3-ol
CID 126716029
(2R,3R)-2-[(Z)-2-hydroxybut-1-enyl]piperidin-3-ol
CID 167702262
(2R,3S)-2-[3-(5,6-dibromobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304190
(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284041
(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746355
(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284028

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol?
The IUPAC name of 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol (CID 135304299) is 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol.
What is the SMILES notation for 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol?
The canonical SMILES for 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol is C/C(=C\C1NCCCC1O)Cn1cnc2c(C)c(Br)ccc21.
What is the InChIKey of 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol?
The InChIKey is PVJVTEMHISZYOW-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-11(8-14-16(22)4-3-7-19-14)9-21-10-20-17-12(2)13(18)5-6-15(17)21/h5-6,8,10,14,16,19,22H,3-4,7,9H2,1-2H3/b11-8+.
What are the key properties of 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol?
2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol has a molecular weight of 364.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(5-bromo-4-methylbenzimidazol-1-yl)-2-methylprop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 135304299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).