2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

C18H24N2O3 — CID 111486441

IUPAC2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)NCC(C)(O)C(C)C)cc1
InChIInChI=1S/C18H24N2O3/c1-5-23-16-8-6-14(7-9-16)10-15(11-19)17(21)20-12-18(4,22)13(2)3/h6-10,13,22H,5,12H2,1-4H3,(H,20,21)
InChIKeyMWVAWXGCCQBWJG-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.52
Rot. Bonds7

About 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (PubChem CID 111486441) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
PubChem CID111486441
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)NCC(C)(O)C(C)C)cc1
InChIInChI=1S/C18H24N2O3/c1-5-23-16-8-6-14(7-9-16)10-15(11-19)17(21)20-12-18(4,22)13(2)3/h6-10,13,22H,5,12H2,1-4H3,(H,20,21)
InChIKeyMWVAWXGCCQBWJG-UHFFFAOYSA-N
XLogP2.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
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)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (CID 111486441) is 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)NCC(C)(O)C(C)C)cc1.
What is the InChIKey of 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The InChIKey is MWVAWXGCCQBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-23-16-8-6-14(7-9-16)10-15(11-19)17(21)20-12-18(4,22)13(2)3/h6-10,13,22H,5,12H2,1-4H3,(H,20,21).
What are the key properties of 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethoxyphenyl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is sourced from PubChem (CID 111486441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).