3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one

C21H26ClN3O2 — CID 120612068

IUPAC3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O2/c22-18-6-8-19(9-7-18)27-16-15-24-11-13-25(14-12-24)21(26)10-5-17-3-1-2-4-20(17)23/h1-4,6-9H,5,10-16,23H2
InChIKeyQTWUAEHUNPWJRX-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.08
Rot. Bonds7

About 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 120612068) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
PubChem CID120612068
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O2/c22-18-6-8-19(9-7-18)27-16-15-24-11-13-25(14-12-24)21(26)10-5-17-3-1-2-4-20(17)23/h1-4,6-9H,5,10-16,23H2
InChIKeyQTWUAEHUNPWJRX-UHFFFAOYSA-N
XLogP3.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
4-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pentan-1-one
CID 120564268
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one (CID 120612068) is 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is QTWUAEHUNPWJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-18-6-8-19(9-7-18)27-16-15-24-11-13-25(14-12-24)21(26)10-5-17-3-1-2-4-20(17)23/h1-4,6-9H,5,10-16,23H2.
What are the key properties of 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 387.91 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).