2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone

C18H28FN3O2 — CID 72933969

IUPAC2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
SMILESCOCCCN1CCN(C(=O)C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C18H28FN3O2/c1-20(2)17(15-6-4-7-16(19)14-15)18(23)22-11-9-21(10-12-22)8-5-13-24-3/h4,6-7,14,17H,5,8-13H2,1-3H3
InChIKeyTXKILMMSNWRVKV-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.61
Rot. Bonds7

About 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone

2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone (PubChem CID 72933969) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
PubChem CID72933969
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
SMILESCOCCCN1CCN(C(=O)C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C18H28FN3O2/c1-20(2)17(15-6-4-7-16(19)14-15)18(23)22-11-9-21(10-12-22)8-5-13-24-3/h4,6-7,14,17H,5,8-13H2,1-3H3
InChIKeyTXKILMMSNWRVKV-UHFFFAOYSA-N
XLogP1.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.61
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

(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 97153427
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 72894693
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
CID 97205777
2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]ethanone
CID 72839193
2-(dimethylamino)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110608314
2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 72869087

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone (CID 72933969) is 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone is COCCCN1CCN(C(=O)C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone?
The InChIKey is TXKILMMSNWRVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-20(2)17(15-6-4-7-16(19)14-15)18(23)22-11-9-21(10-12-22)8-5-13-24-3/h4,6-7,14,17H,5,8-13H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone?
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone has a molecular weight of 337.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 72933969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).