[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone

C25H26ClN3O2 — CID 55774411

IUPAC[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-19(23-9-2-3-10-24(23)26)28-12-14-29(15-13-28)25(30)21-7-4-8-22(16-21)31-18-20-6-5-11-27-17-20/h2-11,16-17,19H,12-15,18H2,1H3
InChIKeyJIIHYRWRGMDDLT-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.83
Rot. Bonds6

About [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone (PubChem CID 55774411) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
PubChem CID55774411
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-19(23-9-2-3-10-24(23)26)28-12-14-29(15-13-28)25(30)21-7-4-8-22(16-21)31-18-20-6-5-11-27-17-20/h2-11,16-17,19H,12-15,18H2,1H3
InChIKeyJIIHYRWRGMDDLT-UHFFFAOYSA-N
XLogP4.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

(4-methylsulfonylpiperazin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55822313
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993
(4-anilinopiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 86826233
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 134043799
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124689326

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone (CID 55774411) is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone is CC(c1ccccc1Cl)N1CCN(C(=O)c2cccc(OCc3cccnc3)c2)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone?
The InChIKey is JIIHYRWRGMDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-19(23-9-2-3-10-24(23)26)28-12-14-29(15-13-28)25(30)21-7-4-8-22(16-21)31-18-20-6-5-11-27-17-20/h2-11,16-17,19H,12-15,18H2,1H3.
What are the key properties of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone?
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone has a molecular weight of 435.96 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 55774411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).