3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one

C22H27ClN2O2 — CID 110408508

IUPAC3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccccc2)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN2O2/c1-3-24-11-13-25(14-12-24)22(26)16-19(17-7-5-4-6-8-17)18-9-10-21(27-2)20(23)15-18/h4-10,15,19H,3,11-14,16H2,1-2H3
InChIKeyRUEDGFNPXZIFRH-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.03
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one

3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one (PubChem CID 110408508) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
PubChem CID110408508
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
SMILESCCN1CCN(C(=O)CC(c2ccccc2)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN2O2/c1-3-24-11-13-25(14-12-24)22(26)16-19(17-7-5-4-6-8-17)18-9-10-21(27-2)20(23)15-18/h4-10,15,19H,3,11-14,16H2,1-2H3
InChIKeyRUEDGFNPXZIFRH-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 83274760
(3R)-3-(1-benzylindol-3-yl)-1-(4-ethylpiperazin-1-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
CID 98443671
2-(2,5-dichloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110769554
1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 45248772
(3R)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29021819
(3R)-3-(2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29105223
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
N-[2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 10029987
2-(3-chloro-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 65021916

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one (CID 110408508) is 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one is CCN1CCN(C(=O)CC(c2ccccc2)c2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one?
The InChIKey is RUEDGFNPXZIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-3-24-11-13-25(14-12-24)22(26)16-19(17-7-5-4-6-8-17)18-9-10-21(27-2)20(23)15-18/h4-10,15,19H,3,11-14,16H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one?
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one has a molecular weight of 386.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 110408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).