4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one

C20H29Cl2N3O2 — CID 86958310

IUPAC4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
SMILESCN1CCCC(N2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C20H29Cl2N3O2/c1-23-8-2-4-17(15-23)24-9-11-25(12-10-24)20(26)5-3-13-27-19-7-6-16(21)14-18(19)22/h6-7,14,17H,2-5,8-13,15H2,1H3
InChIKeyHMNXABHVVKLLCL-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.39
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one

4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one (PubChem CID 86958310) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
PubChem CID86958310
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
SMILESCN1CCCC(N2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C20H29Cl2N3O2/c1-23-8-2-4-17(15-23)24-9-11-25(12-10-24)20(26)5-3-13-27-19-7-6-16(21)14-18(19)22/h6-7,14,17H,2-5,8-13,15H2,1H3
InChIKeyHMNXABHVVKLLCL-UHFFFAOYSA-N
XLogP3.39
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
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
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-(2,4-dichlorophenoxy)butan-1-one
CID 25145476
4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 17147320
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958217
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
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one (CID 86958310) is 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one is CN1CCCC(N2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)C1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
The InChIKey is HMNXABHVVKLLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O2/c1-23-8-2-4-17(15-23)24-9-11-25(12-10-24)20(26)5-3-13-27-19-7-6-16(21)14-18(19)22/h6-7,14,17H,2-5,8-13,15H2,1H3.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one?
4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one has a molecular weight of 414.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).