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

C21H33Cl2F2N3O2 — CID 120647394

IUPAC[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)C2(COC)CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C21H31F2N3O2.2ClH/c1-3-19(17-5-4-16(22)14-18(17)23)25-10-12-26(13-11-25)20(27)21(15-28-2)6-8-24-9-7-21;;/h4-5,14,19,24H,3,6-13,15H2,1-2H3;2*1H
InChIKeyALELDTMJNCGBKS-UHFFFAOYSA-N
MW468.42 g/mol
LogP3.42
Rot. Bonds6

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

[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (PubChem CID 120647394) has the molecular formula C21H33Cl2F2N3O2 and a molecular weight of 468.42 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
PubChem CID120647394
Molecular FormulaC21H33Cl2F2N3O2
Molecular Weight468.42 g/mol
Exact Mass467.19
IUPAC Name[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)C2(COC)CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C21H31F2N3O2.2ClH/c1-3-19(17-5-4-16(22)14-18(17)23)25-10-12-26(13-11-25)20(27)21(15-28-2)6-8-24-9-7-21;;/h4-5,14,19,24H,3,6-13,15H2,1-2H3;2*1H
InChIKeyALELDTMJNCGBKS-UHFFFAOYSA-N
XLogP3.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-difluorophenyl)propyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634751
3-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982891
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120639402
N-[1-(2,4-difluorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120617899
[4-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 138045968
3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119894411
[4-[(1R)-1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124608051
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120617943
(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894401
4-[1-(2,4-difluorophenyl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 75469826
[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 119894372
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640711

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (CID 120647394) is [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is CCC(c1ccc(F)cc1F)N1CCN(C(=O)C2(COC)CCNCC2)CC1.Cl.Cl.
What is the InChIKey of [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The InChIKey is ALELDTMJNCGBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O2.2ClH/c1-3-19(17-5-4-16(22)14-18(17)23)25-10-12-26(13-11-25)20(27)21(15-28-2)6-8-24-9-7-21;;/h4-5,14,19,24H,3,6-13,15H2,1-2H3;2*1H.
What are the key properties of [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride has a molecular weight of 468.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120647394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).