(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide

C17H20N2O2 — CID 6140537

IUPAC(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-3-10-21-16-8-4-13(5-9-16)11-14(12-18)17(20)19-15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10H2,1H3,(H,19,20)/b14-11+
InChIKeyUUNWXGVQNQXPEJ-SDNWHVSQSA-N
MW284.36 g/mol
LogP3.05
Rot. Bonds7

About (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 6140537) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID6140537
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-3-10-21-16-8-4-13(5-9-16)11-14(12-18)17(20)19-15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10H2,1H3,(H,19,20)/b14-11+
InChIKeyUUNWXGVQNQXPEJ-SDNWHVSQSA-N
XLogP3.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide (CID 6140537) is (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is UUNWXGVQNQXPEJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-3-10-21-16-8-4-13(5-9-16)11-14(12-18)17(20)19-15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10H2,1H3,(H,19,20)/b14-11+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 284.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 6140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).