(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide

C23H26FN4O3+ — CID 9022090

IUPAC(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O3/c24-19-7-9-20(10-8-19)26-22(30)17-27-12-14-28(15-13-27)23(31)16-25-21(29)11-6-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,25,29)(H,26,30)/p+1/b11-6+
InChIKeyRXZIDMLACPFIRA-IZZDOVSWSA-O
MW425.48 g/mol
LogP0.32
Rot. Bonds7

About (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 9022090) has the molecular formula C23H26FN4O3+ and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID9022090
Molecular FormulaC23H26FN4O3+
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O3/c24-19-7-9-20(10-8-19)26-22(30)17-27-12-14-28(15-13-27)23(31)16-25-21(29)11-6-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,25,29)(H,26,30)/p+1/b11-6+
InChIKeyRXZIDMLACPFIRA-IZZDOVSWSA-O
XLogP0.32
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9022044
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022030
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021912
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide (CID 9022090) is (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is RXZIDMLACPFIRA-IZZDOVSWSA-O. The full InChI is InChI=1S/C23H25FN4O3/c24-19-7-9-20(10-8-19)26-22(30)17-27-12-14-28(15-13-27)23(31)16-25-21(29)11-6-18-4-2-1-3-5-18/h1-11H,12-17H2,(H,25,29)(H,26,30)/p+1/b11-6+.
What are the key properties of (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 425.48 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9022090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).