2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

C20H21Cl2N3O3 — CID 56521781

IUPAC2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C20H21Cl2N3O3/c1-14(28-16-5-6-17(21)18(22)13-16)20(27)25-10-8-24(9-11-25)19(26)12-15-4-2-3-7-23-15/h2-7,13-14H,8-12H2,1H3
InChIKeyCIMQLQUWPNNBPO-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.07
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 56521781) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
PubChem CID56521781
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C20H21Cl2N3O3/c1-14(28-16-5-6-17(21)18(22)13-16)20(27)25-10-8-24(9-11-25)19(26)12-15-4-2-3-7-23-15/h2-7,13-14H,8-12H2,1H3
InChIKeyCIMQLQUWPNNBPO-UHFFFAOYSA-N
XLogP3.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 52985229
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
1-[4-(5-chloro-2-propan-2-yloxybenzoyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520625
1-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56581958
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56801224
2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546749

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (CID 56521781) is 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)Cc2ccccn2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is CIMQLQUWPNNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-14(28-16-5-6-17(21)18(22)13-16)20(27)25-10-8-24(9-11-25)19(26)12-15-4-2-3-7-23-15/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 422.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56521781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).