(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

C20H26FN5O — CID 108854961

IUPAC(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCCN1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN5O/c1-2-23-7-9-24(10-8-23)16-17(15-22)20(27)26-13-11-25(12-14-26)19-5-3-18(21)4-6-19/h3-6,16H,2,7-14H2,1H3/b17-16-
InChIKeyLPMIGPKRIMCQPZ-MSUUIHNZSA-N
MW371.46 g/mol
LogP1.52
Rot. Bonds4

About (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108854961) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108854961
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESCCN1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN5O/c1-2-23-7-9-24(10-8-23)16-17(15-22)20(27)26-13-11-25(12-14-26)19-5-3-18(21)4-6-19/h3-6,16H,2,7-14H2,1H3/b17-16-
InChIKeyLPMIGPKRIMCQPZ-MSUUIHNZSA-N
XLogP1.52
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl 4-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108855096
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854768
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-(N-methylanilino)prop-2-enenitrile
CID 108854878
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 98369519
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
ethyl 1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831242

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108854961) is (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is CCN1CCN(/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is LPMIGPKRIMCQPZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-2-23-7-9-24(10-8-23)16-17(15-22)20(27)26-13-11-25(12-14-26)19-5-3-18(21)4-6-19/h3-6,16H,2,7-14H2,1H3/b17-16-.
What are the key properties of (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 371.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108854961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).