1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

C20H29FN2O3 — CID 110616550

IUPAC1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
SMILESCOCCCN1C(C)CN(C(=O)CCC(=O)c2ccc(F)cc2)CC1C
InChIInChI=1S/C20H29FN2O3/c1-15-13-22(14-16(2)23(15)11-4-12-26-3)20(25)10-9-19(24)17-5-7-18(21)8-6-17/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyNEUZAEGWAZZVSJ-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.75
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione (PubChem CID 110616550) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
PubChem CID110616550
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
SMILESCOCCCN1C(C)CN(C(=O)CCC(=O)c2ccc(F)cc2)CC1C
InChIInChI=1S/C20H29FN2O3/c1-15-13-22(14-16(2)23(15)11-4-12-26-3)20(25)10-9-19(24)17-5-7-18(21)8-6-17/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyNEUZAEGWAZZVSJ-UHFFFAOYSA-N
XLogP2.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.75
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-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110629105
2-(4-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110412995
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662541
1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110308523
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 110413017
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252
4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602217
4-(4-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110297981
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 120655919
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione (CID 110616550) is 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is COCCCN1C(C)CN(C(=O)CCC(=O)c2ccc(F)cc2)CC1C.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is NEUZAEGWAZZVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-15-13-22(14-16(2)23(15)11-4-12-26-3)20(25)10-9-19(24)17-5-7-18(21)8-6-17/h5-8,15-16H,4,9-14H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 364.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110616550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).