(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol

C19H29N3O2 — CID 153371349

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
SMILESCC(C)CCO.CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H17N3O.C5H12O/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18;1-5(2)3-4-6/h5-9H,3-4H2,1-2H3,(H2,16,18);5-6H,3-4H2,1-2H3/b12-9+;
InChIKeyIXECQNOXSWYUML-NBYYMMLRSA-N
MW331.46 g/mol
LogP2.95
Rot. Bonds7

About (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol

(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol (PubChem CID 153371349) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
PubChem CID153371349
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
SMILESCC(C)CCO.CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H17N3O.C5H12O/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18;1-5(2)3-4-6/h5-9H,3-4H2,1-2H3,(H2,16,18);5-6H,3-4H2,1-2H3/b12-9+;
InChIKeyIXECQNOXSWYUML-NBYYMMLRSA-N
XLogP2.95
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.95
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)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
CID 144927988
(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
CID 153371359
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
CID 166868620
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol (CID 153371349) is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol is CC(C)CCO.CCN(CC)c1ccc(/C=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol?
The InChIKey is IXECQNOXSWYUML-NBYYMMLRSA-N. The full InChI is InChI=1S/C14H17N3O.C5H12O/c1-3-17(4-2)13-7-5-11(6-8-13)9-12(10-15)14(16)18;1-5(2)3-4-6/h5-9H,3-4H2,1-2H3,(H2,16,18);5-6H,3-4H2,1-2H3/b12-9+;.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol?
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol has a molecular weight of 331.46 g/mol, XLogP of 2.95, 7 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-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol is sourced from PubChem (CID 153371349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).