(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane

C21H33N3O2 — CID 144928042

IUPAC(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
SMILESCC(C)C.CN(C)c1ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)cc1
InChIInChI=1S/C17H23N3O2.C4H10/c1-17(2,9-10-21)19-16(22)14(12-18)11-13-5-7-15(8-6-13)20(3)4;1-4(2)3/h5-8,11,21H,9-10H2,1-4H3,(H,19,22);4H,1-3H3/b14-11+;
InChIKeyMVWAERCOULRJNZ-JHGYPSGKSA-N
MW359.51 g/mol
LogP3.60
Rot. Bonds6

About (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane

(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane (PubChem CID 144928042) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
PubChem CID144928042
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
SMILESCC(C)C.CN(C)c1ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)cc1
InChIInChI=1S/C17H23N3O2.C4H10/c1-17(2,9-10-21)19-16(22)14(12-18)11-13-5-7-15(8-6-13)20(3)4;1-4(2)3/h5-8,11,21H,9-10H2,1-4H3,(H,19,22);4H,1-3H3/b14-11+;
InChIKeyMVWAERCOULRJNZ-JHGYPSGKSA-N
XLogP3.60
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 144927939
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
CID 156709191
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
2-cyano-N-[4-[6-[4-[2-cyano-3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxoprop-1-enyl]-N-propylanilino]-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 123185463

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane?
The IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane (CID 144928042) is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane.
What is the SMILES notation for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane?
The canonical SMILES for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane is CC(C)C.CN(C)c1ccc(/C=C(\C#N)C(=O)NC(C)(C)CCO)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane?
The InChIKey is MVWAERCOULRJNZ-JHGYPSGKSA-N. The full InChI is InChI=1S/C17H23N3O2.C4H10/c1-17(2,9-10-21)19-16(22)14(12-18)11-13-5-7-15(8-6-13)20(3)4;1-4(2)3/h5-8,11,21H,9-10H2,1-4H3,(H,19,22);4H,1-3H3/b14-11+;.
What are the key properties of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane?
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane has a molecular weight of 359.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane is sourced from PubChem (CID 144928042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).