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

C21H27BrIN3O — CID 111097266

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2(c3ccc(Br)cc3)CCOCC2)cc1C.I
InChIInChI=1S/C21H26BrN3O.HI/c1-15-3-8-19(13-16(15)2)25-20(23)24-14-21(9-11-26-12-10-21)17-4-6-18(22)7-5-17;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyJVXAALZGEDRRGK-UHFFFAOYSA-N
MW544.28 g/mol
LogP5.16
Rot. Bonds4

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

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111097266) has the molecular formula C21H27BrIN3O and a molecular weight of 544.28 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111097266
Molecular FormulaC21H27BrIN3O
Molecular Weight544.28 g/mol
Exact Mass543.04
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2(c3ccc(Br)cc3)CCOCC2)cc1C.I
InChIInChI=1S/C21H26BrN3O.HI/c1-15-3-8-19(13-16(15)2)25-20(23)24-14-21(9-11-26-12-10-21)17-4-6-18(22)7-5-17;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H
InChIKeyJVXAALZGEDRRGK-UHFFFAOYSA-N
XLogP5.16
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.28
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111097301
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111097254
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111068097
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
CID 111075534
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111097266) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC2(c3ccc(Br)cc3)CCOCC2)cc1C.I.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is JVXAALZGEDRRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O.HI/c1-15-3-8-19(13-16(15)2)25-20(23)24-14-21(9-11-26-12-10-21)17-4-6-18(22)7-5-17;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 544.28 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111097266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).