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

C18H22Cl2FN3O2 — CID 119888924

IUPAC(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C18H20FN3O2.2ClH/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;;/h2-6,11-12H,7-10,20H2,1H3;2*1H
InChIKeyYETSLQFJWGPKAV-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.22
Rot. Bonds3

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

(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119888924) has the molecular formula C18H22Cl2FN3O2 and a molecular weight of 402.30 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119888924
Molecular FormulaC18H22Cl2FN3O2
Molecular Weight402.30 g/mol
Exact Mass401.11
IUPAC Name(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(F)ccc1N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C18H20FN3O2.2ClH/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;;/h2-6,11-12H,7-10,20H2,1H3;2*1H
InChIKeyYETSLQFJWGPKAV-UHFFFAOYSA-N
XLogP3.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(3-aminobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836988
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888892
(2R)-2-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119888914
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 96693276
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888900
(1-aminocyclopentyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 119888907
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953957

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 119888924) is (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[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-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is YETSLQFJWGPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2.2ClH/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;;/h2-6,11-12H,7-10,20H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 402.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119888924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).