2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide

C15H23BrIN3O — CID 111095617

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC2CCCCC2)cc1Br.I
InChIInChI=1S/C15H22BrN3O.HI/c1-20-14-8-7-11(9-13(14)16)10-18-15(17)19-12-5-3-2-4-6-12;/h7-9,12H,2-6,10H2,1H3,(H3,17,18,19);1H
InChIKeyKKAWUFBNFKHYBE-UHFFFAOYSA-N
MW468.18 g/mol
LogP3.81
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide

2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide (PubChem CID 111095617) has the molecular formula C15H23BrIN3O and a molecular weight of 468.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
PubChem CID111095617
Molecular FormulaC15H23BrIN3O
Molecular Weight468.18 g/mol
Exact Mass467.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC2CCCCC2)cc1Br.I
InChIInChI=1S/C15H22BrN3O.HI/c1-20-14-8-7-11(9-13(14)16)10-18-15(17)19-12-5-3-2-4-6-12;/h7-9,12H,2-6,10H2,1H3,(H3,17,18,19);1H
InChIKeyKKAWUFBNFKHYBE-UHFFFAOYSA-N
XLogP3.81
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.18
LogP ≤ 53.81
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-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclohexyl-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111575006
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110927914
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide (CID 111095617) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide is COc1ccc(C/N=C(\N)NC2CCCCC2)cc1Br.I.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The InChIKey is KKAWUFBNFKHYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O.HI/c1-20-14-8-7-11(9-13(14)16)10-18-15(17)19-12-5-3-2-4-6-12;/h7-9,12H,2-6,10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide has a molecular weight of 468.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide is sourced from PubChem (CID 111095617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).