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

C17H23N3O — CID 142411727

IUPAC(2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESCc1cc2ncn(C/C=C/[C@H]3NCCC[C@@H]3O)c2cc1C
InChIInChI=1S/C17H23N3O/c1-12-9-15-16(10-13(12)2)20(11-19-15)8-4-5-14-17(21)6-3-7-18-14/h4-5,9-11,14,17-18,21H,3,6-8H2,1-2H3/b5-4+/t14-,17+/m1/s1
InChIKeyUJFZQOSGIXXLTO-ROHVMALMSA-N
MW285.39 g/mol
LogP2.32
Rot. Bonds3

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

(2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol (PubChem CID 142411727) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
PubChem CID142411727
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESCc1cc2ncn(C/C=C/[C@H]3NCCC[C@@H]3O)c2cc1C
InChIInChI=1S/C17H23N3O/c1-12-9-15-16(10-13(12)2)20(11-19-15)8-4-5-14-17(21)6-3-7-18-14/h4-5,9-11,14,17-18,21H,3,6-8H2,1-2H3/b5-4+/t14-,17+/m1/s1
InChIKeyUJFZQOSGIXXLTO-ROHVMALMSA-N
XLogP2.32
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol (CID 142411727) is (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol is Cc1cc2ncn(C/C=C/[C@H]3NCCC[C@@H]3O)c2cc1C.
What is the InChIKey of (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The InChIKey is UJFZQOSGIXXLTO-ROHVMALMSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-15-16(10-13(12)2)20(11-19-15)8-4-5-14-17(21)6-3-7-18-14/h4-5,9-11,14,17-18,21H,3,6-8H2,1-2H3/b5-4+/t14-,17+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
(2R,3S)-2-[(E)-3-(5,6-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol has a molecular weight of 285.39 g/mol, XLogP of 2.32, 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-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 142411727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).