(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C15H17FN2O2 — CID 9334275

IUPAC(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C15H17FN2O2/c1-3-4-7-18-15(19)12(10-17)8-11-5-6-14(20-2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b12-8+
InChIKeyWBVRDNZCBJBSDC-XYOKQWHBSA-N
MW276.31 g/mol
LogP2.66
Rot. Bonds6

About (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 9334275) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID9334275
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C15H17FN2O2/c1-3-4-7-18-15(19)12(10-17)8-11-5-6-14(20-2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b12-8+
InChIKeyWBVRDNZCBJBSDC-XYOKQWHBSA-N
XLogP2.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19210482
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 112979529
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 9334275) is (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(F)c1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is WBVRDNZCBJBSDC-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-3-4-7-18-15(19)12(10-17)8-11-5-6-14(20-2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b12-8+.
What are the key properties of (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 276.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9334275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).