2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone

C18H26Cl2N2O3 — CID 110602168

IUPAC2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOCCCN1C(C)CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C
InChIInChI=1S/C18H26Cl2N2O3/c1-13-10-21(11-14(2)22(13)7-4-8-24-3)18(23)12-25-17-6-5-15(19)9-16(17)20/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3
InChIKeyRUNYGSUVSDXSIN-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.33
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 110602168) has the molecular formula C18H26Cl2N2O3 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID110602168
Molecular FormulaC18H26Cl2N2O3
Molecular Weight389.32 g/mol
Exact Mass388.13
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESCOCCCN1C(C)CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C
InChIInChI=1S/C18H26Cl2N2O3/c1-13-10-21(11-14(2)22(13)7-4-8-24-3)18(23)12-25-17-6-5-15(19)9-16(17)20/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3
InChIKeyRUNYGSUVSDXSIN-UHFFFAOYSA-N
XLogP3.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.33
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

1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707765
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-(2,4-dichlorophenoxy)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984906

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone (CID 110602168) is 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone is COCCCN1C(C)CN(C(=O)COc2ccc(Cl)cc2Cl)CC1C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is RUNYGSUVSDXSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O3/c1-13-10-21(11-14(2)22(13)7-4-8-24-3)18(23)12-25-17-6-5-15(19)9-16(17)20/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 389.32 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110602168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).