1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C17H28FN5 — CID 111831282

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC1CN(C)CCN1C
InChIInChI=1S/C17H28FN5/c1-19-17(20-9-8-14-6-4-5-7-16(14)18)21-12-15-13-22(2)10-11-23(15)3/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyOEJFKBVTJVBTJC-UHFFFAOYSA-N
MW321.44 g/mol
LogP0.78
Rot. Bonds5

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111831282) has the molecular formula C17H28FN5 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111831282
Molecular FormulaC17H28FN5
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCC1CN(C)CCN1C
InChIInChI=1S/C17H28FN5/c1-19-17(20-9-8-14-6-4-5-7-16(14)18)21-12-15-13-22(2)10-11-23(15)3/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyOEJFKBVTJVBTJC-UHFFFAOYSA-N
XLogP0.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.78
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-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830991
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111785961
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243
1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111826999
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111831282) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1F)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is OEJFKBVTJVBTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5/c1-19-17(20-9-8-14-6-4-5-7-16(14)18)21-12-15-13-22(2)10-11-23(15)3/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 321.44 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111831282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).