(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride

C20H25Cl2F2N3O — CID 119894401

IUPAC(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C20H23F2N3O.2ClH/c1-2-19(17-7-6-15(21)13-18(17)22)24-8-10-25(11-9-24)20(26)14-4-3-5-16(23)12-14;;/h3-7,12-13,19H,2,8-11,23H2,1H3;2*1H
InChIKeyYUJBSCWPQHBULT-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.30
Rot. Bonds4

About (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119894401) has the molecular formula C20H25Cl2F2N3O and a molecular weight of 432.34 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119894401
Molecular FormulaC20H25Cl2F2N3O
Molecular Weight432.34 g/mol
Exact Mass431.13
IUPAC Name(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C20H23F2N3O.2ClH/c1-2-19(17-7-6-15(21)13-18(17)22)24-8-10-25(11-9-24)20(26)14-4-3-5-16(23)12-14;;/h3-7,12-13,19H,2,8-11,23H2,1H3;2*1H
InChIKeyYUJBSCWPQHBULT-UHFFFAOYSA-N
XLogP4.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124608051
3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119894411
4-[1-(2,4-difluorophenyl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 75469826
(2R)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]butanoic acid
CID 129401472
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
3-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982891
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894463
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120647394
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
2-(4-benzoylpiperazin-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9223420

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride (CID 119894401) is (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride is CCC(c1ccc(F)cc1F)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is YUJBSCWPQHBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O.2ClH/c1-2-19(17-7-6-15(21)13-18(17)22)24-8-10-25(11-9-24)20(26)14-4-3-5-16(23)12-14;;/h3-7,12-13,19H,2,8-11,23H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 432.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119894401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).