(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C22H21FN4O3 — CID 98369566

IUPAC(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3/c23-18-2-4-19(5-3-18)25-22(28)17(12-24)14-27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)30-15-29-20/h1-6,11,14H,7-10,13,15H2,(H,25,28)/b17-14-
InChIKeyNYAIZXOJZOQHCA-VKAVYKQESA-N
MW408.43 g/mol
LogP2.72
Rot. Bonds5

About (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 98369566) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID98369566
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3/c23-18-2-4-19(5-3-18)25-22(28)17(12-24)14-27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)30-15-29-20/h1-6,11,14H,7-10,13,15H2,(H,25,28)/b17-14-
InChIKeyNYAIZXOJZOQHCA-VKAVYKQESA-N
XLogP2.72
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854292
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822699
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
CID 108841289
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
CID 108852001
(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108842743

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 98369566) is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NYAIZXOJZOQHCA-VKAVYKQESA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-18-2-4-19(5-3-18)25-22(28)17(12-24)14-27-9-7-26(8-10-27)13-16-1-6-20-21(11-16)30-15-29-20/h1-6,11,14H,7-10,13,15H2,(H,25,28)/b17-14-.
What are the key properties of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 408.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 98369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).