1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C18H28F2IN5O2 — CID 111865043

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H27F2N5O2.HI/c1-14(26)25-11-9-24(10-12-25)8-7-22-18(21-2)23-13-15-5-3-4-6-16(15)27-17(19)20;/h3-6,17H,7-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJUNJYCRIPMEBAS-UHFFFAOYSA-N
MW511.36 g/mol
LogP1.74
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111865043) has the molecular formula C18H28F2IN5O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111865043
Molecular FormulaC18H28F2IN5O2
Molecular Weight511.36 g/mol
Exact Mass511.13
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H27F2N5O2.HI/c1-14(26)25-11-9-24(10-12-25)8-7-22-18(21-2)23-13-15-5-3-4-6-16(15)27-17(19)20;/h3-6,17H,7-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJUNJYCRIPMEBAS-UHFFFAOYSA-N
XLogP1.74
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111864764
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111864667
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111865257
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111865036

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111865043) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JUNJYCRIPMEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N5O2.HI/c1-14(26)25-11-9-24(10-12-25)8-7-22-18(21-2)23-13-15-5-3-4-6-16(15)27-17(19)20;/h3-6,17H,7-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 511.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111865043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).