[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C19H21Cl2N3O2 — CID 24771241

IUPAC[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c1-13(2)23-7-9-24(10-8-23)19(25)14-3-6-18(22-12-14)26-15-4-5-16(20)17(21)11-15/h3-6,11-13H,7-10H2,1-2H3
InChIKeyCWVSGHVVKAFRPJ-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.35
Rot. Bonds4

About [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 24771241) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID24771241
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c1-13(2)23-7-9-24(10-8-23)19(25)14-3-6-18(22-12-14)26-15-4-5-16(20)17(21)11-15/h3-6,11-13H,7-10H2,1-2H3
InChIKeyCWVSGHVVKAFRPJ-UHFFFAOYSA-N
XLogP4.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 24771241) is [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1.
What is the InChIKey of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is CWVSGHVVKAFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-13(2)23-7-9-24(10-8-23)19(25)14-3-6-18(22-12-14)26-15-4-5-16(20)17(21)11-15/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 394.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).