[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C24H25ClN3O2+ — CID 9226155

IUPAC[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccccc1OCc1ccc(Cl)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-21-7-5-20(6-8-21)18-30-23-4-2-1-3-22(23)24(29)28-15-13-27(14-16-28)17-19-9-11-26-12-10-19/h1-12H,13-18H2/p+1
InChIKeyNLJXLUNDAKJWIY-UHFFFAOYSA-O
MW422.94 g/mol
LogP2.85
Rot. Bonds6

About [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226155) has the molecular formula C24H25ClN3O2+ and a molecular weight of 422.94 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226155
Molecular FormulaC24H25ClN3O2+
Molecular Weight422.94 g/mol
Exact Mass422.16
IUPAC Name[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccccc1OCc1ccc(Cl)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C24H24ClN3O2/c25-21-7-5-20(6-8-21)18-30-23-4-2-1-3-22(23)24(29)28-15-13-27(14-16-28)17-19-9-11-26-12-10-19/h1-12H,13-18H2/p+1
InChIKeyNLJXLUNDAKJWIY-UHFFFAOYSA-O
XLogP2.85
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
(4-chlorophenyl)-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46550478
[2-[(4-chlorophenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561822
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545027
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 119411536
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 31307424
[2-[(2-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856709
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 60550194
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226155) is [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccccc1OCc1ccc(Cl)cc1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is NLJXLUNDAKJWIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN3O2/c25-21-7-5-20(6-8-21)18-30-23-4-2-1-3-22(23)24(29)28-15-13-27(14-16-28)17-19-9-11-26-12-10-19/h1-12H,13-18H2/p+1.
What are the key properties of [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 422.94 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).