2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide

C20H22N2O3 — CID 4809578

IUPAC2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H22N2O3/c1-15(2)9-11-25-18-7-5-16(6-8-18)12-17(13-21)20(23)22-14-19-4-3-10-24-19/h3-8,10,12,15H,9,11,14H2,1-2H3,(H,22,23)
InChIKeyZSXSHFZYRLQHIR-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.93
Rot. Bonds8

About 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide

2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 4809578) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID4809578
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H22N2O3/c1-15(2)9-11-25-18-7-5-16(6-8-18)12-17(13-21)20(23)22-14-19-4-3-10-24-19/h3-8,10,12,15H,9,11,14H2,1-2H3,(H,22,23)
InChIKeyZSXSHFZYRLQHIR-UHFFFAOYSA-N
XLogP3.93
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.93
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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Related Compounds

(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
2-cyano-N-(furan-2-ylmethyl)-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 4617800
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195054
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195004
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylbutylamino)prop-2-enamide
CID 108863540
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 4809578) is 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is CC(C)CCOc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is ZSXSHFZYRLQHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15(2)9-11-25-18-7-5-16(6-8-18)12-17(13-21)20(23)22-14-19-4-3-10-24-19/h3-8,10,12,15H,9,11,14H2,1-2H3,(H,22,23).
What are the key properties of 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 338.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 4809578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).