2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide

C18H25Cl2N3O3 — CID 55566578

IUPAC2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O3/c1-2-21-17(24)13-22-7-9-23(10-8-22)18(25)4-3-11-26-16-6-5-14(19)12-15(16)20/h5-6,12H,2-4,7-11,13H2,1H3,(H,21,24)
InChIKeyGSFSIAQAWCOYMT-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.43
Rot. Bonds8

About 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 55566578) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID55566578
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O3/c1-2-21-17(24)13-22-7-9-23(10-8-22)18(25)4-3-11-26-16-6-5-14(19)12-15(16)20/h5-6,12H,2-4,7-11,13H2,1H3,(H,21,24)
InChIKeyGSFSIAQAWCOYMT-UHFFFAOYSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 17147320
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63307721
2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 52760708
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55808389
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]butanamide
CID 55368591
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
4-acetyl-N'-[3-(2,4-dichlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962714
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide (CID 55566578) is 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is GSFSIAQAWCOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3/c1-2-21-17(24)13-22-7-9-23(10-8-22)18(25)4-3-11-26-16-6-5-14(19)12-15(16)20/h5-6,12H,2-4,7-11,13H2,1H3,(H,21,24).
What are the key properties of 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 402.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 55566578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).