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

C16H18N2O2 — CID 35550966

IUPAC(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C16H18N2O2/c1-20-15-7-5-6-13(11-15)10-14(12-17)16(19)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3/b14-10+
InChIKeyCZUZLHNDECDFEE-GXDHUFHOSA-N
MW270.33 g/mol
LogP2.61
Rot. Bonds3

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

(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 35550966) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID35550966
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C16H18N2O2/c1-20-15-7-5-6-13(11-15)10-14(12-17)16(19)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3/b14-10+
InChIKeyCZUZLHNDECDFEE-GXDHUFHOSA-N
XLogP2.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
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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Related Compounds

3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(Z)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124807

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 35550966) is (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is COc1cccc(/C=C(\C#N)C(=O)N2CCCCC2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is CZUZLHNDECDFEE-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-15-7-5-6-13(11-15)10-14(12-17)16(19)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3/b14-10+.
What are the key properties of (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 35550966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).