(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C15H17FN4O — CID 108862041

IUPAC(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H17FN4O/c1-19-5-7-20(8-6-19)15(21)12(10-17)11-18-14-4-2-3-13(16)9-14/h2-4,9,11,18H,5-8H2,1H3/b12-11-
InChIKeyPEGDKIDOXUYPAZ-QXMHVHEDSA-N
MW288.33 g/mol
LogP1.42
Rot. Bonds3

About (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862041) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862041
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H17FN4O/c1-19-5-7-20(8-6-19)15(21)12(10-17)11-18-14-4-2-3-13(16)9-14/h2-4,9,11,18H,5-8H2,1H3/b12-11-
InChIKeyPEGDKIDOXUYPAZ-QXMHVHEDSA-N
XLogP1.42
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
CID 108864082
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108837910
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862041) is (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C\Nc2cccc(F)c2)CC1.
What is the InChIKey of (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is PEGDKIDOXUYPAZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H17FN4O/c1-19-5-7-20(8-6-19)15(21)12(10-17)11-18-14-4-2-3-13(16)9-14/h2-4,9,11,18H,5-8H2,1H3/b12-11-.
What are the key properties of (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 288.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).