1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide

C17H26BrIN6 — CID 119159586

IUPAC1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(N(C)C)n1C)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H25BrN6.HI/c1-12(14-8-6-7-9-15(14)18)22-16(19-2)20-10-13-11-21-17(23(3)4)24(13)5;/h6-9,11-12H,10H2,1-5H3,(H2,19,20,22);1H
InChIKeyRGIMDGVIMIJHDT-UHFFFAOYSA-N
MW521.25 g/mol
LogP3.29
Rot. Bonds5

About 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 119159586) has the molecular formula C17H26BrIN6 and a molecular weight of 521.25 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID119159586
Molecular FormulaC17H26BrIN6
Molecular Weight521.25 g/mol
Exact Mass520.04
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(N(C)C)n1C)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H25BrN6.HI/c1-12(14-8-6-7-9-15(14)18)22-16(19-2)20-10-13-11-21-17(23(3)4)24(13)5;/h6-9,11-12H,10H2,1-5H3,(H2,19,20,22);1H
InChIKeyRGIMDGVIMIJHDT-UHFFFAOYSA-N
XLogP3.29
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.25
LogP ≤ 53.29
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-cyclopropyl-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine
CID 119138379
1-cyclohexyl-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119145973
1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984491
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111515796
1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
CID 111500991
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 119159858
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111515797
3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119159570
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
CID 111498655
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119159840
1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 119159586) is 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cnc(N(C)C)n1C)NC(C)c1ccccc1Br.I.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RGIMDGVIMIJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6.HI/c1-12(14-8-6-7-9-15(14)18)22-16(19-2)20-10-13-11-21-17(23(3)4)24(13)5;/h6-9,11-12H,10H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119159586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).