2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

C22H23FN3O4+ — CID 9021912

IUPAC2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-17-3-5-18(6-4-17)24-21(27)14-25-9-11-26(12-10-25)22(28)8-2-16-1-7-19-20(13-16)30-15-29-19/h1-8,13H,9-12,14-15H2,(H,24,27)/p+1/b8-2+
InChIKeyIXOWFZGUSAGBTM-KRXBUXKQSA-O
MW412.44 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9021912) has the molecular formula C22H23FN3O4+ and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9021912
Molecular FormulaC22H23FN3O4+
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c23-17-3-5-18(6-4-17)24-21(27)14-25-9-11-26(12-10-25)22(28)8-2-16-1-7-19-20(13-16)30-15-29-19/h1-8,13H,9-12,14-15H2,(H,24,27)/p+1/b8-2+
InChIKeyIXOWFZGUSAGBTM-KRXBUXKQSA-O
XLogP0.93
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180661
N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022030
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
CID 134044150
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9022090
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (CID 9021912) is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is O=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is IXOWFZGUSAGBTM-KRXBUXKQSA-O. The full InChI is InChI=1S/C22H22FN3O4/c23-17-3-5-18(6-4-17)24-21(27)14-25-9-11-26(12-10-25)22(28)8-2-16-1-7-19-20(13-16)30-15-29-19/h1-8,13H,9-12,14-15H2,(H,24,27)/p+1/b8-2+.
What are the key properties of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 412.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9021912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).