(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

C18H28Cl2FN3O2 — CID 119888902

IUPAC(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C18H26FN3O2.2ClH/c1-24-17-12-14(19)5-6-16(17)21-7-9-22(10-8-21)18(23)13-3-2-4-15(20)11-13;;/h5-6,12-13,15H,2-4,7-11,20H2,1H3;2*1H
InChIKeyVRGUWCKEUZQLBZ-UHFFFAOYSA-N
MW408.35 g/mol
LogP2.84
Rot. Bonds3

About (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride

(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119888902) has the molecular formula C18H28Cl2FN3O2 and a molecular weight of 408.35 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119888902
Molecular FormulaC18H28Cl2FN3O2
Molecular Weight408.35 g/mol
Exact Mass407.15
IUPAC Name(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C18H26FN3O2.2ClH/c1-24-17-12-14(19)5-6-16(17)21-7-9-22(10-8-21)18(23)13-3-2-4-15(20)11-13;;/h5-6,12-13,15H,2-4,7-11,20H2,1H3;2*1H
InChIKeyVRGUWCKEUZQLBZ-UHFFFAOYSA-N
XLogP2.84
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,3S)-3-aminocyclopentyl]-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 124686187
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119888881
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888900
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119888948
(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
CID 129401856
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
(3-aminocyclohexyl)-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119756470
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888920
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119896247

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 119888902) is (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is COc1cc(F)ccc1N1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl.
What is the InChIKey of (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is VRGUWCKEUZQLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.2ClH/c1-24-17-12-14(19)5-6-16(17)21-7-9-22(10-8-21)18(23)13-3-2-4-15(20)11-13;;/h5-6,12-13,15H,2-4,7-11,20H2,1H3;2*1H.
What are the key properties of (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 408.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119888902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).