(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide

C14H16N2O2 — CID 50886413

IUPAC(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCCOc1c(C)cc(C)cc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C14H16N2O2/c1-4-18-13-10(3)5-9(2)6-11(13)7-12(8-15)14(16)17/h5-7H,4H2,1-3H3,(H2,16,17)/b12-7+
InChIKeyKEPHEJKWRPILHL-KPKJPENVSA-N
MW244.29 g/mol
LogP2.09
Rot. Bonds4

About (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 50886413) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide
PubChem CID50886413
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide
SMILESCCOc1c(C)cc(C)cc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C14H16N2O2/c1-4-18-13-10(3)5-9(2)6-11(13)7-12(8-15)14(16)17/h5-7H,4H2,1-3H3,(H2,16,17)/b12-7+
InChIKeyKEPHEJKWRPILHL-KPKJPENVSA-N
XLogP2.09
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
(E)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360173
(Z)-2-cyano-3-(4-ethoxy-3-iodo-5-methoxyphenyl)prop-2-enamide
CID 2360174
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3879516
(E)-2-cyano-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 6117102
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
(E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
CID 727729

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide (CID 50886413) is (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide is CCOc1c(C)cc(C)cc1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is KEPHEJKWRPILHL-KPKJPENVSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-13-10(3)5-9(2)6-11(13)7-12(8-15)14(16)17/h5-7H,4H2,1-3H3,(H2,16,17)/b12-7+.
What are the key properties of (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-ethoxy-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 50886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).