4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride

C24H32Cl2FN3O4 — CID 70392780

IUPAC4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCN1CCN(C2(CO)COc3ccccc3O2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4.2ClH/c25-20-9-7-19(8-10-20)23(30)26-11-3-4-12-27-13-15-28(16-14-27)24(17-29)18-31-21-5-1-2-6-22(21)32-24;;/h1-2,5-10,29H,3-4,11-18H2,(H,26,30);2*1H
InChIKeyOJMUSDLYOMCIJK-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.96
Rot. Bonds8

About 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride

4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride (PubChem CID 70392780) has the molecular formula C24H32Cl2FN3O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride
PubChem CID70392780
Molecular FormulaC24H32Cl2FN3O4
Molecular Weight516.44 g/mol
Exact Mass515.18
IUPAC Name4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCN1CCN(C2(CO)COc3ccccc3O2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4.2ClH/c25-20-9-7-19(8-10-20)23(30)26-11-3-4-12-27-13-15-28(16-14-27)24(17-29)18-31-21-5-1-2-6-22(21)32-24;;/h1-2,5-10,29H,3-4,11-18H2,(H,26,30);2*1H
InChIKeyOJMUSDLYOMCIJK-UHFFFAOYSA-N
XLogP2.96
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
2-(4-fluorobenzoyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390823
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
CID 139703046
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
N-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200300
4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 68612417
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride?
The IUPAC name of 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride (CID 70392780) is 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride?
The canonical SMILES for 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride is Cl.Cl.O=C(NCCCCN1CCN(C2(CO)COc3ccccc3O2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride?
The InChIKey is OJMUSDLYOMCIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4.2ClH/c25-20-9-7-19(8-10-20)23(30)26-11-3-4-12-27-13-15-28(16-14-27)24(17-29)18-31-21-5-1-2-6-22(21)32-24;;/h1-2,5-10,29H,3-4,11-18H2,(H,26,30);2*1H.
What are the key properties of 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride?
4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride has a molecular weight of 516.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-[3-(hydroxymethyl)-2H-1,4-benzodioxin-3-yl]piperazin-1-yl]butyl]benzamide;dihydrochloride is sourced from PubChem (CID 70392780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).