(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C17H20N2O2 — CID 2129628

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCCCC2)cc(C)c1O
InChIInChI=1S/C17H20N2O2/c1-12-8-14(9-13(2)16(12)20)10-15(11-18)17(21)19-6-4-3-5-7-19/h8-10,20H,3-7H2,1-2H3/b15-10+
InChIKeyVFGLUFSFUHBCIY-XNTDXEJSSA-N
MW284.36 g/mol
LogP2.93
Rot. Bonds2

About (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2129628) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID2129628
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCCCC2)cc(C)c1O
InChIInChI=1S/C17H20N2O2/c1-12-8-14(9-13(2)16(12)20)10-15(11-18)17(21)19-6-4-3-5-7-19/h8-10,20H,3-7H2,1-2H3/b15-10+
InChIKeyVFGLUFSFUHBCIY-XNTDXEJSSA-N
XLogP2.93
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 2129628) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)N2CCCCC2)cc(C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is VFGLUFSFUHBCIY-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-8-14(9-13(2)16(12)20)10-15(11-18)17(21)19-6-4-3-5-7-19/h8-10,20H,3-7H2,1-2H3/b15-10+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 284.36 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2129628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).