3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C20H20N2O3 — CID 3124807

IUPAC3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(C=C(C#N)C(=O)N3CCCCC3)o2)cc1
InChIInChI=1S/C20H20N2O3/c1-24-17-7-5-15(6-8-17)19-10-9-18(25-19)13-16(14-21)20(23)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyLVISLHBBCIGWOY-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.87
Rot. Bonds4

About 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 3124807) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID3124807
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(C=C(C#N)C(=O)N3CCCCC3)o2)cc1
InChIInChI=1S/C20H20N2O3/c1-24-17-7-5-15(6-8-17)19-10-9-18(25-19)13-16(14-21)20(23)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyLVISLHBBCIGWOY-UHFFFAOYSA-N
XLogP3.87
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
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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Related Compounds

3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
[5-(4-methoxyphenyl)furan-2-yl]-pyrrolidin-1-ylmethanone
CID 53015377
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71952740

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 3124807) is 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is COc1ccc(-c2ccc(C=C(C#N)C(=O)N3CCCCC3)o2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LVISLHBBCIGWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-17-7-5-15(6-8-17)19-10-9-18(25-19)13-16(14-21)20(23)22-11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 336.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3124807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).