(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C16H18F3N3O2 — CID 108826164

IUPAC(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOCCCN/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-2-24-8-4-7-21-11-12(10-20)15(23)22-14-6-3-5-13(9-14)16(17,18)19/h3,5-6,9,11,21H,2,4,7-8H2,1H3,(H,22,23)/b12-11-
InChIKeyWLINDJSVANJBFF-QXMHVHEDSA-N
MW341.33 g/mol
LogP3.07
Rot. Bonds8

About (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826164) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826164
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOCCCN/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c1-2-24-8-4-7-21-11-12(10-20)15(23)22-14-6-3-5-13(9-14)16(17,18)19/h3,5-6,9,11,21H,2,4,7-8H2,1H3,(H,22,23)/b12-11-
InChIKeyWLINDJSVANJBFF-QXMHVHEDSA-N
XLogP3.07
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851056
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826184
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826421

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826164) is (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCOCCCN/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WLINDJSVANJBFF-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-2-24-8-4-7-21-11-12(10-20)15(23)22-14-6-3-5-13(9-14)16(17,18)19/h3,5-6,9,11,21H,2,4,7-8H2,1H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 341.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).