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

C22H25FN3O3+ — CID 9021906

IUPACN-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O3/c1-29-20-5-3-2-4-17(20)6-11-22(28)26-14-12-25(13-15-26)16-21(27)24-19-9-7-18(23)8-10-19/h2-11H,12-16H2,1H3,(H,24,27)/p+1/b11-6+
InChIKeyDVWZRAYEXPJHFZ-IZZDOVSWSA-O
MW398.46 g/mol
LogP1.21
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9021906) has the molecular formula C22H25FN3O3+ and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9021906
Molecular FormulaC22H25FN3O3+
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC NameN-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O3/c1-29-20-5-3-2-4-17(20)6-11-22(28)26-14-12-25(13-15-26)16-21(27)24-19-9-7-18(23)8-10-19/h2-11H,12-16H2,1H3,(H,24,27)/p+1/b11-6+
InChIKeyDVWZRAYEXPJHFZ-IZZDOVSWSA-O
XLogP1.21
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022030
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
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-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022444
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9022090
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020376
N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9022044
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9021906) is N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is COc1ccccc1/C=C/C(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is DVWZRAYEXPJHFZ-IZZDOVSWSA-O. The full InChI is InChI=1S/C22H24FN3O3/c1-29-20-5-3-2-4-17(20)6-11-22(28)26-14-12-25(13-15-26)16-21(27)24-19-9-7-18(23)8-10-19/h2-11H,12-16H2,1H3,(H,24,27)/p+1/b11-6+.
What are the key properties of N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).