(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C16H18N2O3 — CID 1492714

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C16H18N2O3/c1-21-15-10-12(5-6-14(15)19)9-13(11-17)16(20)18-7-3-2-4-8-18/h5-6,9-10,19H,2-4,7-8H2,1H3/b13-9+
InChIKeyFUMGKKWFGCWVOT-UKTHLTGXSA-N
MW286.33 g/mol
LogP2.32
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 1492714) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID1492714
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C16H18N2O3/c1-21-15-10-12(5-6-14(15)19)9-13(11-17)16(20)18-7-3-2-4-8-18/h5-6,9-10,19H,2-4,7-8H2,1H3/b13-9+
InChIKeyFUMGKKWFGCWVOT-UKTHLTGXSA-N
XLogP2.32
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 1492714) is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)N2CCCCC2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is FUMGKKWFGCWVOT-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-15-10-12(5-6-14(15)19)9-13(11-17)16(20)18-7-3-2-4-8-18/h5-6,9-10,19H,2-4,7-8H2,1H3/b13-9+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 286.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1492714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).