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

C20H30ClFN2O3 — CID 18456189

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(F)c2)CC1.Cl
InChIInChI=1S/C20H29FN2O3.ClH/c1-4-16(5-2)22-10-12-23(13-11-22)20(25)9-7-18(24)15-6-8-19(26-3)17(21)14-15;/h6,8,14,16H,4-5,7,9-13H2,1-3H3;1H
InChIKeyAIRQVZRBVKNYOE-UHFFFAOYSA-N
MW400.92 g/mol
LogP3.55
Rot. Bonds8

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

1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456189) has the molecular formula C20H30ClFN2O3 and a molecular weight of 400.92 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456189
Molecular FormulaC20H30ClFN2O3
Molecular Weight400.92 g/mol
Exact Mass400.19
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(F)c2)CC1.Cl
InChIInChI=1S/C20H29FN2O3.ClH/c1-4-16(5-2)22-10-12-23(13-11-22)20(25)9-7-18(24)15-6-8-19(26-3)17(21)14-15;/h6,8,14,16H,4-5,7,9-13H2,1-3H3;1H
InChIKeyAIRQVZRBVKNYOE-UHFFFAOYSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 18456189) is 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(F)c2)CC1.Cl.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is AIRQVZRBVKNYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3.ClH/c1-4-16(5-2)22-10-12-23(13-11-22)20(25)9-7-18(24)15-6-8-19(26-3)17(21)14-15;/h6,8,14,16H,4-5,7,9-13H2,1-3H3;1H.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 400.92 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).