1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C22H29F2N5 — CID 111901729

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCN(C)CC2)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H29F2N5/c1-25-22(27-15-19-13-20(23)7-8-21(19)24)26-14-17-3-5-18(6-4-17)16-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyXTPZLRBJNWVPPV-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.58
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111901729) has the molecular formula C22H29F2N5 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111901729
Molecular FormulaC22H29F2N5
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCN(C)CC2)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C22H29F2N5/c1-25-22(27-15-19-13-20(23)7-8-21(19)24)26-14-17-3-5-18(6-4-17)16-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyXTPZLRBJNWVPPV-UHFFFAOYSA-N
XLogP2.58
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111215892
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111901729) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCc1ccc(CN2CCN(C)CC2)cc1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is XTPZLRBJNWVPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5/c1-25-22(27-15-19-13-20(23)7-8-21(19)24)26-14-17-3-5-18(6-4-17)16-29-11-9-28(2)10-12-29/h3-8,13H,9-12,14-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111901729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).