1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone

C20H22Cl2N2O3 — CID 143387963

IUPAC1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N2O3/c1-13(25)24-10-8-14(9-11-24)20(26)23-17-4-2-3-5-19(17)27-18-7-6-15(21)12-16(18)22/h2-7,12,14,20,23,26H,8-11H2,1H3
InChIKeyFDWYIAGCGUKGRN-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone

1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 143387963) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID143387963
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H22Cl2N2O3/c1-13(25)24-10-8-14(9-11-24)20(26)23-17-4-2-3-5-19(17)27-18-7-6-15(21)12-16(18)22/h2-7,12,14,20,23,26H,8-11H2,1H3
InChIKeyFDWYIAGCGUKGRN-UHFFFAOYSA-N
XLogP4.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenoxy)phenyl]-1-(3-methylbutanoyl)piperidine-4-carboxamide
CID 15951868
[2-(2,4-dichlorophenoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562310
N-[2-(2-chlorophenoxy)phenyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 55698903
N-(1-acetylpiperidin-4-yl)-2-(5-chloro-2-phenoxyanilino)acetamide
CID 78823282
N-[4-chloro-2-[[2-(2,4-dichlorophenoxy)anilino]methyl]phenyl]acetamide
CID 42613873
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
1-acetyl-N'-[2-(2,4-dichlorophenoxy)acetyl]piperidine-4-carbohydrazide
CID 17479123
1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 41443439
4-[2-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 2732170
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-[2-(2,4-dichlorophenoxy)phenyl]propan-1-one
CID 112677568
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 15951685

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone (CID 143387963) is 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is FDWYIAGCGUKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-13(25)24-10-8-14(9-11-24)20(26)23-17-4-2-3-5-19(17)27-18-7-6-15(21)12-16(18)22/h2-7,12,14,20,23,26H,8-11H2,1H3.
What are the key properties of 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone?
1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 409.31 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2,4-dichlorophenoxy)anilino]-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 143387963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).