1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone

C27H30ClN3O2 — CID 118754687

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone
SMILESCN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H30ClN3O2/c1-29(2)19-23-17-22(21-7-4-3-5-8-21)11-12-26(23)33-20-27(32)31-15-13-30(14-16-31)25-10-6-9-24(28)18-25/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyLNBGCGJNVPHPKW-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone (PubChem CID 118754687) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone
PubChem CID118754687
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone
SMILESCN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H30ClN3O2/c1-29(2)19-23-17-22(21-7-4-3-5-8-21)11-12-26(23)33-20-27(32)31-15-13-30(14-16-31)25-10-6-9-24(28)18-25/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyLNBGCGJNVPHPKW-UHFFFAOYSA-N
XLogP4.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone
CID 98346243
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 71848285
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-iodophenoxy)ethanone
CID 60610058
2-[1-[2-(2-chloro-4-phenylphenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119178255
2-(2-chloro-4-phenylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119645425
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone (CID 118754687) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone is CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone?
The InChIKey is LNBGCGJNVPHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-29(2)19-23-17-22(21-7-4-3-5-8-21)11-12-26(23)33-20-27(32)31-15-13-30(14-16-31)25-10-6-9-24(28)18-25/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone has a molecular weight of 464.01 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]ethanone is sourced from PubChem (CID 118754687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).