(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol

C22H36N4O2 — CID 153371359

IUPAC(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
SMILESCC(C)CCO.CCN(CCN(C)C)c1ccc(/C(C)=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C17H24N4O.C5H12O/c1-5-21(11-10-20(3)4)15-8-6-14(7-9-15)13(2)16(12-18)17(19)22;1-5(2)3-4-6/h6-9H,5,10-11H2,1-4H3,(H2,19,22);5-6H,3-4H2,1-2H3/b16-13+;
InChIKeyVVJZEYZIEFMXFF-ZUQRMPMESA-N
MW388.56 g/mol
LogP2.88
Rot. Bonds9

About (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol

(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol (PubChem CID 153371359) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
PubChem CID153371359
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
SMILESCC(C)CCO.CCN(CCN(C)C)c1ccc(/C(C)=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C17H24N4O.C5H12O/c1-5-21(11-10-20(3)4)15-8-6-14(7-9-15)13(2)16(12-18)17(19)22;1-5(2)3-4-6/h6-9H,5,10-11H2,1-4H3,(H2,19,22);5-6H,3-4H2,1-2H3/b16-13+;
InChIKeyVVJZEYZIEFMXFF-ZUQRMPMESA-N
XLogP2.88
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
CID 144927988
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
1-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]ethanone
CID 123268766
2-cyano-3-(4-methylphenyl)but-2-enamide
CID 57041638
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
CID 123701155
CID 167448036
CID 167448036
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol
CID 145041488
zinc;4-[ethyl(2-hydroxyethyl)amino]benzenediazonium;trichloride
CID 91997517
2-amino-1-[4-(diethylamino)phenyl]propan-1-one
CID 83971993
N-(3-amino-4-methylpentyl)-4-[ethyl(propyl)amino]-N-methylbenzamide;dihydrochloride
CID 119657613
4-[ethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 60981592

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol?
The IUPAC name of (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol (CID 153371359) is (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol is CC(C)CCO.CCN(CCN(C)C)c1ccc(/C(C)=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol?
The InChIKey is VVJZEYZIEFMXFF-ZUQRMPMESA-N. The full InChI is InChI=1S/C17H24N4O.C5H12O/c1-5-21(11-10-20(3)4)15-8-6-14(7-9-15)13(2)16(12-18)17(19)22;1-5(2)3-4-6/h6-9H,5,10-11H2,1-4H3,(H2,19,22);5-6H,3-4H2,1-2H3/b16-13+;.
What are the key properties of (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol?
(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol has a molecular weight of 388.56 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol is sourced from PubChem (CID 153371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).