2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

C17H21Cl2N3O4 — CID 55597097

IUPAC2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H21Cl2N3O4/c1-11(2)20-16(24)17(25)22-7-5-21(6-8-22)15(23)10-26-12-3-4-13(18)14(19)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,24)
InChIKeyDKRJCOGTFBPVBL-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.57
Rot. Bonds4

About 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 55597097) has the molecular formula C17H21Cl2N3O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID55597097
Molecular FormulaC17H21Cl2N3O4
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Name2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H21Cl2N3O4/c1-11(2)20-16(24)17(25)22-7-5-21(6-8-22)15(23)10-26-12-3-4-13(18)14(19)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,24)
InChIKeyDKRJCOGTFBPVBL-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-oxo-2-[4-[2-(4-phenoxyphenoxy)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55493171
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55598057
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30749852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 55597097) is 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is DKRJCOGTFBPVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4/c1-11(2)20-16(24)17(25)22-7-5-21(6-8-22)15(23)10-26-12-3-4-13(18)14(19)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,24).
What are the key properties of 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 402.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 55597097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).