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

C16H18ClFN4O — CID 108854831

IUPAC(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/NCCCl)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18ClFN4O/c17-5-6-20-12-13(11-19)16(23)22-9-7-21(8-10-22)15-3-1-14(18)2-4-15/h1-4,12,20H,5-10H2/b13-12-
InChIKeyIHUWOOZLUIVSNZ-SEYXRHQNSA-N
MW336.80 g/mol
LogP1.71
Rot. Bonds5

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

(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (PubChem CID 108854831) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
PubChem CID108854831
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
SMILESN#C/C(=C/NCCCl)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18ClFN4O/c17-5-6-20-12-13(11-19)16(23)22-9-7-21(8-10-22)15-3-1-14(18)2-4-15/h1-4,12,20H,5-10H2/b13-12-
InChIKeyIHUWOOZLUIVSNZ-SEYXRHQNSA-N
XLogP1.71
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-3-[2-(2-chlorophenyl)ethylamino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855067
(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108855070
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854796
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854961
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108854800
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855035
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile (CID 108854831) is (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is N#C/C(=C/NCCCl)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
The InChIKey is IHUWOOZLUIVSNZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-5-6-20-12-13(11-19)16(23)22-9-7-21(8-10-22)15-3-1-14(18)2-4-15/h1-4,12,20H,5-10H2/b13-12-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile?
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile has a molecular weight of 336.80 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 108854831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).