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

C15H23ClIN3O — CID 111806809

IUPAC2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
SMILESCOc1cc(Cl)ccc1C/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-20-14-9-12(16)8-7-11(14)10-18-15(17)19-13-5-3-2-4-6-13;/h7-9,13H,2-6,10H2,1H3,(H3,17,18,19);1H
InChIKeyXFCCSTKKEFHART-UHFFFAOYSA-N
MW423.73 g/mol
LogP3.70
Rot. Bonds4

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

2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide (PubChem CID 111806809) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
PubChem CID111806809
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
SMILESCOc1cc(Cl)ccc1C/N=C(\N)NC1CCCCC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-20-14-9-12(16)8-7-11(14)10-18-15(17)19-13-5-3-2-4-6-13;/h7-9,13H,2-6,10H2,1H3,(H3,17,18,19);1H
InChIKeyXFCCSTKKEFHART-UHFFFAOYSA-N
XLogP3.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 53.70
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

2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
CID 122095651
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-[3-(4-chlorophenyl)cyclobutyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 120663283
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-cyclopentylguanidine;hydroiodide
CID 120679689
2-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-1-cyclohexylguanidine
CID 122097406
1-cyclohexyl-2-[[2-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111039863
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111806754
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclopropyl-2-[(4-methoxy-3-pyridinyl)methyl]guanidine
CID 122082803

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide (CID 111806809) is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide is COc1cc(Cl)ccc1C/N=C(\N)NC1CCCCC1.I.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
The InChIKey is XFCCSTKKEFHART-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-20-14-9-12(16)8-7-11(14)10-18-15(17)19-13-5-3-2-4-6-13;/h7-9,13H,2-6,10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide?
2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide is sourced from PubChem (CID 111806809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).