(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide

C17H23N3O — CID 108833842

IUPAC(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC)c1cccc(C)c1
InChIInChI=1S/C17H23N3O/c1-4-6-10-19-17(21)15(12-18)13-20(5-2)16-9-7-8-14(3)11-16/h7-9,11,13H,4-6,10H2,1-3H3,(H,19,21)/b15-13-
InChIKeyONNHRICRLPWNIJ-SQFISAMPSA-N
MW285.39 g/mol
LogP3.15
Rot. Bonds7

About (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide

(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide (PubChem CID 108833842) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
PubChem CID108833842
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N(CC)c1cccc(C)c1
InChIInChI=1S/C17H23N3O/c1-4-6-10-19-17(21)15(12-18)13-20(5-2)16-9-7-8-14(3)11-16/h7-9,11,13H,4-6,10H2,1-3H3,(H,19,21)/b15-13-
InChIKeyONNHRICRLPWNIJ-SQFISAMPSA-N
XLogP3.15
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108836439
(Z)-2-cyano-3-(N-ethyl-3-methylanilino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843475
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108852413
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
CID 108833800

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide (CID 108833842) is (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\N(CC)c1cccc(C)c1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The InChIKey is ONNHRICRLPWNIJ-SQFISAMPSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-6-10-19-17(21)15(12-18)13-20(5-2)16-9-7-8-14(3)11-16/h7-9,11,13H,4-6,10H2,1-3H3,(H,19,21)/b15-13-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide is sourced from PubChem (CID 108833842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).