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

C24H36Cl3N3O — CID 140734443

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4)CCCC3)ccc2O)CC1.Cl.Cl.Cl
InChIInChI=1S/C24H33N3O.3ClH/c1-26-13-15-27(16-14-26)19-21-17-20(9-10-23(21)28)18-25-24(11-5-6-12-24)22-7-3-2-4-8-22;;;/h2-4,7-10,17,25,28H,5-6,11-16,18-19H2,1H3;3*1H
InChIKeyDVSGAFAFWYXKSG-UHFFFAOYSA-N
MW488.93 g/mol
LogP4.96
Rot. Bonds6

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

2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride (PubChem CID 140734443) has the molecular formula C24H36Cl3N3O and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride
PubChem CID140734443
Molecular FormulaC24H36Cl3N3O
Molecular Weight488.93 g/mol
Exact Mass487.19
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride
SMILESCN1CCN(Cc2cc(CNC3(c4ccccc4)CCCC3)ccc2O)CC1.Cl.Cl.Cl
InChIInChI=1S/C24H33N3O.3ClH/c1-26-13-15-27(16-14-26)19-21-17-20(9-10-23(21)28)18-25-24(11-5-6-12-24)22-7-3-2-4-8-22;;;/h2-4,7-10,17,25,28H,5-6,11-16,18-19H2,1H3;3*1H
InChIKeyDVSGAFAFWYXKSG-UHFFFAOYSA-N
XLogP4.96
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.96
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-(3-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 118009047
4-[[[1-(2-fluorophenyl)cyclobutyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride
CID 140734432
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
1-(2-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine;trihydrochloride
CID 140734434
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
N-benzyl-1-phenylcyclohexan-1-amine
CID 76851721
2-[(4-methylpiperazin-1-yl)methyl]-4-(3-morpholin-4-ylpropyl)phenol
CID 170870620
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-(2,4-difluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentan-1-amine
CID 129133411
4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 3065070
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride (CID 140734443) is 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride is CN1CCN(Cc2cc(CNC3(c4ccccc4)CCCC3)ccc2O)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride?
The InChIKey is DVSGAFAFWYXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.3ClH/c1-26-13-15-27(16-14-26)19-21-17-20(9-10-23(21)28)18-25-24(11-5-6-12-24)22-7-3-2-4-8-22;;;/h2-4,7-10,17,25,28H,5-6,11-16,18-19H2,1H3;3*1H.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride?
2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride has a molecular weight of 488.93 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-[[(1-phenylcyclopentyl)amino]methyl]phenol;trihydrochloride is sourced from PubChem (CID 140734443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).