1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

C21H30ClFN2O3 — CID 18456270

IUPAC1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN(C3CCCCC3)CC2)cc1F.Cl
InChIInChI=1S/C21H29FN2O3.ClH/c1-27-20-9-7-16(15-18(20)22)19(25)8-10-21(26)24-13-11-23(12-14-24)17-5-3-2-4-6-17;/h7,9,15,17H,2-6,8,10-14H2,1H3;1H
InChIKeyBRYWXJHNZUBOAL-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride

1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 18456270) has the molecular formula C21H30ClFN2O3 and a molecular weight of 412.93 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID18456270
Molecular FormulaC21H30ClFN2O3
Molecular Weight412.93 g/mol
Exact Mass412.19
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN(C3CCCCC3)CC2)cc1F.Cl
InChIInChI=1S/C21H29FN2O3.ClH/c1-27-20-9-7-16(15-18(20)22)19(25)8-10-21(26)24-13-11-23(12-14-24)17-5-3-2-4-6-17;/h7,9,15,17H,2-6,8,10-14H2,1H3;1H
InChIKeyBRYWXJHNZUBOAL-UHFFFAOYSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324
1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
CID 120994324
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119435232
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
3-cyclopentyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 43474035
1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120746928

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride (CID 18456270) is 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2CCN(C3CCCCC3)CC2)cc1F.Cl.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is BRYWXJHNZUBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3.ClH/c1-27-20-9-7-16(15-18(20)22)19(25)8-10-21(26)24-13-11-23(12-14-24)17-5-3-2-4-6-17;/h7,9,15,17H,2-6,8,10-14H2,1H3;1H.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride?
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).