(2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol

C17H23N3O — CID 135304107

IUPAC(2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESCc1ccc2c(ncn2C/C=C/[C@H]2NCCC[C@@H]2O)c1C
InChIInChI=1S/C17H23N3O/c1-12-7-8-15-17(13(12)2)19-11-20(15)10-4-5-14-16(21)6-3-9-18-14/h4-5,7-8,11,14,16,18,21H,3,6,9-10H2,1-2H3/b5-4+/t14-,16+/m1/s1
InChIKeyYNFJQJXUIUATEH-SBAHZNLJSA-N
MW285.39 g/mol
LogP2.32
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol

(2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol (PubChem CID 135304107) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
PubChem CID135304107
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol
SMILESCc1ccc2c(ncn2C/C=C/[C@H]2NCCC[C@@H]2O)c1C
InChIInChI=1S/C17H23N3O/c1-12-7-8-15-17(13(12)2)19-11-20(15)10-4-5-14-16(21)6-3-9-18-14/h4-5,7-8,11,14,16,18,21H,3,6,9-10H2,1-2H3/b5-4+/t14-,16+/m1/s1
InChIKeyYNFJQJXUIUATEH-SBAHZNLJSA-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'}

Analyze (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol (CID 135304107) is (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol is Cc1ccc2c(ncn2C/C=C/[C@H]2NCCC[C@@H]2O)c1C.
What is the InChIKey of (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
The InChIKey is YNFJQJXUIUATEH-SBAHZNLJSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-7-8-15-17(13(12)2)19-11-20(15)10-4-5-14-16(21)6-3-9-18-14/h4-5,7-8,11,14,16,18,21H,3,6,9-10H2,1-2H3/b5-4+/t14-,16+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol?
(2R,3S)-2-[(E)-3-(4,5-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-(4,5-dimethylbenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 135304107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).