3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide

C17H21BrN2O3 — CID 4510066

IUPAC3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)C)cc(Br)c1OCC
InChIInChI=1S/C17H21BrN2O3/c1-5-22-15-9-12(8-14(18)16(15)23-6-2)7-13(10-19)17(21)20-11(3)4/h7-9,11H,5-6H2,1-4H3,(H,20,21)
InChIKeyUKYAHJQROBCWRM-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.68
Rot. Bonds7

About 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide

3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 4510066) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID4510066
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)C)cc(Br)c1OCC
InChIInChI=1S/C17H21BrN2O3/c1-5-22-15-9-12(8-14(18)16(15)23-6-2)7-13(10-19)17(21)20-11(3)4/h7-9,11H,5-6H2,1-4H3,(H,20,21)
InChIKeyUKYAHJQROBCWRM-UHFFFAOYSA-N
XLogP3.68
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.68
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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Related Compounds

3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 78652328
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 171138880

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide (CID 4510066) is 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NC(C)C)cc(Br)c1OCC.
What is the InChIKey of 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is UKYAHJQROBCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-5-22-15-9-12(8-14(18)16(15)23-6-2)7-13(10-19)17(21)20-11(3)4/h7-9,11H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide?
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 381.27 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 4510066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).