(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide

C17H20N2O3 — CID 1235950

IUPAC(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OCC)c1
InChIInChI=1S/C17H20N2O3/c1-3-21-15-8-5-12(16(10-15)22-4-2)9-13(11-18)17(20)19-14-6-7-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,19,20)/b13-9+
InChIKeyGNXRDXJHQGNAQS-UKTHLTGXSA-N
MW300.36 g/mol
LogP2.67
Rot. Bonds7

About (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide (PubChem CID 1235950) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide
PubChem CID1235950
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OCC)c1
InChIInChI=1S/C17H20N2O3/c1-3-21-15-8-5-12(16(10-15)22-4-2)9-13(11-18)17(20)19-14-6-7-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,19,20)/b13-9+
InChIKeyGNXRDXJHQGNAQS-UKTHLTGXSA-N
XLogP2.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide (CID 1235950) is (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OCC)c1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is GNXRDXJHQGNAQS-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-21-15-8-5-12(16(10-15)22-4-2)9-13(11-18)17(20)19-14-6-7-14/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,19,20)/b13-9+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-(2,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1235950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).