1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C18H26BrIN6O — CID 111706006

IUPAC1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NCC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C18H25BrN6O.HI/c1-20-17(21-11-16-23-13-24-25(16)2)22-12-18(7-9-26-10-8-18)14-3-5-15(19)6-4-14;/h3-6,13H,7-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyKGDCRBPGXZPFAF-UHFFFAOYSA-N
MW549.26 g/mol
LogP2.61
Rot. Bonds5

About 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706006) has the molecular formula C18H26BrIN6O and a molecular weight of 549.26 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111706006
Molecular FormulaC18H26BrIN6O
Molecular Weight549.26 g/mol
Exact Mass548.04
IUPAC Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NCC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C18H25BrN6O.HI/c1-20-17(21-11-16-23-13-24-25(16)2)22-12-18(7-9-26-10-8-18)14-3-5-15(19)6-4-14;/h3-6,13H,7-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyKGDCRBPGXZPFAF-UHFFFAOYSA-N
XLogP2.61
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-tert-butylphenyl)cyclobutyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705049
1-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707427
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941724
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
CID 110945306
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954751
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706921
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384410
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706006) is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NCC1(c2ccc(Br)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KGDCRBPGXZPFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6O.HI/c1-20-17(21-11-16-23-13-24-25(16)2)22-12-18(7-9-26-10-8-18)14-3-5-15(19)6-4-14;/h3-6,13H,7-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 549.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).