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

C25H25Cl2N3O2 — CID 11271356

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H25Cl2N3O2/c26-22-5-4-20(24(27)17-22)8-15-32-23-3-1-2-21(16-23)25(31)30-13-11-29(12-14-30)18-19-6-9-28-10-7-19/h1-7,9-10,16-17H,8,11-15,18H2
InChIKeyLMURKYCYIKGIMR-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.97
Rot. Bonds7

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

[3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 11271356) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID11271356
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H25Cl2N3O2/c26-22-5-4-20(24(27)17-22)8-15-32-23-3-1-2-21(16-23)25(31)30-13-11-29(12-14-30)18-19-6-9-28-10-7-19/h1-7,9-10,16-17H,8,11-15,18H2
InChIKeyLMURKYCYIKGIMR-UHFFFAOYSA-N
XLogP4.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 11271356) is [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is LMURKYCYIKGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2/c26-22-5-4-20(24(27)17-22)8-15-32-23-3-1-2-21(16-23)25(31)30-13-11-29(12-14-30)18-19-6-9-28-10-7-19/h1-7,9-10,16-17H,8,11-15,18H2.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 470.40 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11271356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).