1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine

C16H17ClIN3 — CID 18752114

IUPAC1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine
SMILESCCc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(I)c2)c1
InChIInChI=1S/C16H17ClIN3/c1-3-11-7-8-14(17)15(9-11)21(2)16(19)20-13-6-4-5-12(18)10-13/h4-10H,3H2,1-2H3,(H2,19,20)
InChIKeyGEPMFUXMINZFQF-UHFFFAOYSA-N
MW413.69 g/mol
LogP4.59
Rot. Bonds3

About 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine

1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine (PubChem CID 18752114) has the molecular formula C16H17ClIN3 and a molecular weight of 413.69 g/mol. Its IUPAC name is 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine
PubChem CID18752114
Molecular FormulaC16H17ClIN3
Molecular Weight413.69 g/mol
Exact Mass413.02
IUPAC Name1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine
SMILESCCc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(I)c2)c1
InChIInChI=1S/C16H17ClIN3/c1-3-11-7-8-14(17)15(9-11)21(2)16(19)20-13-6-4-5-12(18)10-13/h4-10H,3H2,1-2H3,(H2,19,20)
InChIKeyGEPMFUXMINZFQF-UHFFFAOYSA-N
XLogP4.59
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-chloro-5-ethylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 18751563
2-(2-chloro-5-ethylphenyl)-1-methyl-1-naphthalen-1-ylguanidine
CID 154448676
1-(1,2-dihydroacenaphthylen-5-yl)-2-(3-iodophenyl)-1-methylguanidine
CID 18751807
1-[5-(aminomethyl)-2-chlorophenyl]-1,2-dimethylguanidine
CID 174382226
1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
CID 45261999
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121806
2-(2-chloro-3-methylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 54351983
(2-chloro-5-ethylphenyl)-methylcyanamide
CID 10559746
1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 18751849
1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983783
1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18752001
2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262089

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine?
The IUPAC name of 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine (CID 18752114) is 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine.
What is the SMILES notation for 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine?
The canonical SMILES for 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine is CCc1ccc(Cl)c(N(C)/C(N)=N/c2cccc(I)c2)c1.
What is the InChIKey of 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine?
The InChIKey is GEPMFUXMINZFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN3/c1-3-11-7-8-14(17)15(9-11)21(2)16(19)20-13-6-4-5-12(18)10-13/h4-10H,3H2,1-2H3,(H2,19,20).
What are the key properties of 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine?
1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine has a molecular weight of 413.69 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethylphenyl)-2-(3-iodophenyl)-1-methylguanidine is sourced from PubChem (CID 18752114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).