1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

C21H30BrIN4O — CID 109457565

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)o1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H29BrN4O.HI/c1-16-14-18(11-13-26(16)15-17-6-4-3-5-7-17)25-21(23-2)24-12-10-19-8-9-20(22)27-19;/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyBTUOVTDZRLPCDA-UHFFFAOYSA-N
MW561.31 g/mol
LogP4.42
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109457565) has the molecular formula C21H30BrIN4O and a molecular weight of 561.31 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID109457565
Molecular FormulaC21H30BrIN4O
Molecular Weight561.31 g/mol
Exact Mass560.06
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)o1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H29BrN4O.HI/c1-16-14-18(11-13-26(16)15-17-6-4-3-5-7-17)25-21(23-2)24-12-10-19-8-9-20(22)27-19;/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyBTUOVTDZRLPCDA-UHFFFAOYSA-N
XLogP4.42
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.31
LogP ≤ 54.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109459085
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 109457334
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109457983
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109457565) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(Br)o1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BTUOVTDZRLPCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O.HI/c1-16-14-18(11-13-26(16)15-17-6-4-3-5-7-17)25-21(23-2)24-12-10-19-8-9-20(22)27-19;/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 561.31 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109457565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).