4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol

C24H32FN3O — CID 118009047

IUPAC4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(CNC3(c4cccc(F)c4)CCCC3)ccc2O)CC1
InChIInChI=1S/C24H32FN3O/c1-27-11-13-28(14-12-27)18-20-15-19(7-8-23(20)29)17-26-24(9-2-3-10-24)21-5-4-6-22(25)16-21/h4-8,15-16,26,29H,2-3,9-14,17-18H2,1H3
InChIKeyOXKKGMLAVJSJBD-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.84
Rot. Bonds6

About 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol

4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 118009047) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID118009047
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC Name4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2cc(CNC3(c4cccc(F)c4)CCCC3)ccc2O)CC1
InChIInChI=1S/C24H32FN3O/c1-27-11-13-28(14-12-27)18-20-15-19(7-8-23(20)29)17-26-24(9-2-3-10-24)21-5-4-6-22(25)16-21/h4-8,15-16,26,29H,2-3,9-14,17-18H2,1H3
InChIKeyOXKKGMLAVJSJBD-UHFFFAOYSA-N
XLogP3.84
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 118009047) is 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2cc(CNC3(c4cccc(F)c4)CCCC3)ccc2O)CC1.
What is the InChIKey of 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is OXKKGMLAVJSJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-27-11-13-28(14-12-27)18-20-15-19(7-8-23(20)29)17-26-24(9-2-3-10-24)21-5-4-6-22(25)16-21/h4-8,15-16,26,29H,2-3,9-14,17-18H2,1H3.
What are the key properties of 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 397.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 118009047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).