1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone

C16H23N2O2+ — CID 7444476

IUPAC1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccccc1/C=C/C[NH+]1CCN(C(C)=O)CC1
InChIInChI=1S/C16H22N2O2/c1-14(19)18-12-10-17(11-13-18)9-5-7-15-6-3-4-8-16(15)20-2/h3-8H,9-13H2,1-2H3/p+1/b7-5+
InChIKeyNOVBLLZQEFUYOE-FNORWQNLSA-O
MW275.37 g/mol
LogP0.46
Rot. Bonds4

About 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone

1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7444476) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7444476
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccccc1/C=C/C[NH+]1CCN(C(C)=O)CC1
InChIInChI=1S/C16H22N2O2/c1-14(19)18-12-10-17(11-13-18)9-5-7-15-6-3-4-8-16(15)20-2/h3-8H,9-13H2,1-2H3/p+1/b7-5+
InChIKeyNOVBLLZQEFUYOE-FNORWQNLSA-O
XLogP0.46
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 9462479
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
CID 6435327
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone (CID 7444476) is 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone is COc1ccccc1/C=C/C[NH+]1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is NOVBLLZQEFUYOE-FNORWQNLSA-O. The full InChI is InChI=1S/C16H22N2O2/c1-14(19)18-12-10-17(11-13-18)9-5-7-15-6-3-4-8-16(15)20-2/h3-8H,9-13H2,1-2H3/p+1/b7-5+.
What are the key properties of 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 275.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7444476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).