[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C26H27Cl2N3O3 — CID 11237358

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl2N3O3/c1-33-24-8-6-20(16-25(24)34-15-9-19-5-7-21(27)17-23(19)28)26(32)31-13-11-30(12-14-31)18-22-4-2-3-10-29-22/h2-8,10,16-17H,9,11-15,18H2,1H3
InChIKeyAFNPURCEUOYCIM-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.98
Rot. Bonds8

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 11237358) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID11237358
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl2N3O3/c1-33-24-8-6-20(16-25(24)34-15-9-19-5-7-21(27)17-23(19)28)26(32)31-13-11-30(12-14-31)18-22-4-2-3-10-29-22/h2-8,10,16-17H,9,11-15,18H2,1H3
InChIKeyAFNPURCEUOYCIM-UHFFFAOYSA-N
XLogP4.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 11237358) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is AFNPURCEUOYCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-33-24-8-6-20(16-25(24)34-15-9-19-5-7-21(27)17-23(19)28)26(32)31-13-11-30(12-14-31)18-22-4-2-3-10-29-22/h2-8,10,16-17H,9,11-15,18H2,1H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 500.43 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11237358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).