(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide

C21H23N4O2+ — CID 7693578

IUPAC(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide
SMILESN#C/C(=C\N1CC[NH+](/C=C/c2ccccc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C21H22N4O2/c22-15-19(21(26)23-16-20-7-4-14-27-20)17-25-12-10-24(11-13-25)9-8-18-5-2-1-3-6-18/h1-9,14,17H,10-13,16H2,(H,23,26)/p+1/b9-8+,19-17+
InChIKeyGHGLXGCTFYIRHR-JUMSSORRSA-O
MW363.44 g/mol
LogP1.17
Rot. Bonds6

About (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide

(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide (PubChem CID 7693578) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide
PubChem CID7693578
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide
SMILESN#C/C(=C\N1CC[NH+](/C=C/c2ccccc2)CC1)C(=O)NCc1ccco1
InChIInChI=1S/C21H22N4O2/c22-15-19(21(26)23-16-20-7-4-14-27-20)17-25-12-10-24(11-13-25)9-8-18-5-2-1-3-6-18/h1-9,14,17H,10-13,16H2,(H,23,26)/p+1/b9-8+,19-17+
InChIKeyGHGLXGCTFYIRHR-JUMSSORRSA-O
XLogP1.17
TPSA73.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863394
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863411
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108863559
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
(E)-2-cyano-N-(furan-2-ylmethyl)-3-(2-iodophenyl)prop-2-enamide
CID 2688552
2-cyano-5-(3,5-dihydroxyphenyl)-N-(furan-2-ylmethyl)penta-2,4-dienamide
CID 76724210
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
2-cyano-N-(furan-2-ylmethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4963256
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863327
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(3-methylbutylamino)prop-2-enamide
CID 108863540

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide (CID 7693578) is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide is N#C/C(=C\N1CC[NH+](/C=C/c2ccccc2)CC1)C(=O)NCc1ccco1.
What is the InChIKey of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide?
The InChIKey is GHGLXGCTFYIRHR-JUMSSORRSA-O. The full InChI is InChI=1S/C21H22N4O2/c22-15-19(21(26)23-16-20-7-4-14-27-20)17-25-12-10-24(11-13-25)9-8-18-5-2-1-3-6-18/h1-9,14,17H,10-13,16H2,(H,23,26)/p+1/b9-8+,19-17+.
What are the key properties of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide?
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]prop-2-enamide is sourced from PubChem (CID 7693578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).