4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride

C23H33Cl3FN3O — CID 140734432

IUPAC4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC3)ccc2O)CC1.Cl.Cl.Cl
InChIInChI=1S/C23H30FN3O.3ClH/c1-26-11-13-27(14-12-26)17-19-15-18(7-8-22(19)28)16-25-23(9-4-10-23)20-5-2-3-6-21(20)24;;;/h2-3,5-8,15,25,28H,4,9-14,16-17H2,1H3;3*1H
InChIKeyBPTCDUJGBJFCPG-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.71
Rot. Bonds6

About 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride

4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride (PubChem CID 140734432) has the molecular formula C23H33Cl3FN3O and a molecular weight of 492.89 g/mol. Its IUPAC name is 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride.

Molecular Properties

Compound Name4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride
PubChem CID140734432
Molecular FormulaC23H33Cl3FN3O
Molecular Weight492.89 g/mol
Exact Mass491.17
IUPAC Name4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC3)ccc2O)CC1.Cl.Cl.Cl
InChIInChI=1S/C23H30FN3O.3ClH/c1-26-11-13-27(14-12-26)17-19-15-18(7-8-22(19)28)16-25-23(9-4-10-23)20-5-2-3-6-21(20)24;;;/h2-3,5-8,15,25,28H,4,9-14,16-17H2,1H3;3*1H
InChIKeyBPTCDUJGBJFCPG-UHFFFAOYSA-N
XLogP4.71
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-benzyl-4-(2-fluorophenyl)piperidin-4-yl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;tetrahydrochloride
CID 140734438
4-(2-fluorophenyl)-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
CID 118009312
2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride
CID 140734443
1-(2-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine;trihydrochloride
CID 140734434
4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 118009047
1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine
CID 129133411
4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
CID 144826860
4-(2-fluorophenyl)-N-[[3-[(1-methylpiperidin-4-yl)methyl]phenyl]methyl]oxan-4-amine
CID 122459114
4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 3065070
N-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
CID 46955052
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 107453759
1-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carboxamide
CID 110437610

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride?
The IUPAC name of 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride (CID 140734432) is 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride.
What is the SMILES notation for 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride?
The canonical SMILES for 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride is CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCC3)ccc2O)CC1.Cl.Cl.Cl.
What is the InChIKey of 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride?
The InChIKey is BPTCDUJGBJFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O.3ClH/c1-26-11-13-27(14-12-26)17-19-15-18(7-8-22(19)28)16-25-23(9-4-10-23)20-5-2-3-6-21(20)24;;;/h2-3,5-8,15,25,28H,4,9-14,16-17H2,1H3;3*1H.
What are the key properties of 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride?
4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride has a molecular weight of 492.89 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride is sourced from PubChem (CID 140734432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).