[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C25H26ClN3O2 — CID 19572750

IUPAC[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2)c1
InChIInChI=1S/C25H26ClN3O2/c1-19-7-8-23(26)24(14-19)31-18-20-4-2-6-22(15-20)25(30)29-12-10-28(11-13-29)17-21-5-3-9-27-16-21/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyHGQFEEPTVKQXFP-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.58
Rot. Bonds6

About [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572750) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572750
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2)c1
InChIInChI=1S/C25H26ClN3O2/c1-19-7-8-23(26)24(14-19)31-18-20-4-2-6-22(15-20)25(30)29-12-10-28(11-13-29)17-21-5-3-9-27-16-21/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyHGQFEEPTVKQXFP-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(4-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572606
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327438
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
[3-[(2,4-dimethylphenoxy)methyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323473
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
[3-[(2,4-dichlorophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327571

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572750) is [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(Cl)c(OCc2cccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2)c1.
What is the InChIKey of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is HGQFEEPTVKQXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-19-7-8-23(26)24(14-19)31-18-20-4-2-6-22(15-20)25(30)29-12-10-28(11-13-29)17-21-5-3-9-27-16-21/h2-9,14-16H,10-13,17-18H2,1H3.
What are the key properties of [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 435.96 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).