1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone

C20H24ClN2O2+ — CID 8530457

IUPAC1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15(24)16-6-7-20(25-2)17(12-16)14-22-8-10-23(11-9-22)19-5-3-4-18(21)13-19/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyFYUQQGGAWXFCTH-UHFFFAOYSA-O
MW359.88 g/mol
LogP2.46
Rot. Bonds5

About 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone

1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone (PubChem CID 8530457) has the molecular formula C20H24ClN2O2+ and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
PubChem CID8530457
Molecular FormulaC20H24ClN2O2+
Molecular Weight359.88 g/mol
Exact Mass359.15
IUPAC Name1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15(24)16-6-7-20(25-2)17(12-16)14-22-8-10-23(11-9-22)19-5-3-4-18(21)13-19/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyFYUQQGGAWXFCTH-UHFFFAOYSA-O
XLogP2.46
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 2573931
1-[4-ethoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8686949
1-[4-methoxy-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phenyl]ethanone
CID 8748926
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 9258775
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone (CID 8530457) is 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone?
The InChIKey is FYUQQGGAWXFCTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O2/c1-15(24)16-6-7-20(25-2)17(12-16)14-22-8-10-23(11-9-22)19-5-3-4-18(21)13-19/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone has a molecular weight of 359.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 8530457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).