1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

C18H20Cl2IN3O — CID 111818337

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3cccc(Cl)c3)CC2)cc1Cl.I
InChIInChI=1S/C18H19Cl2N3O.HI/c1-24-16-6-5-14(10-15(16)20)23-17(21)22-11-18(7-8-18)12-3-2-4-13(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H3,21,22,23);1H
InChIKeyIDSKGWCSVPGSTA-UHFFFAOYSA-N
MW492.19 g/mol
LogP5.08
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111818337) has the molecular formula C18H20Cl2IN3O and a molecular weight of 492.19 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111818337
Molecular FormulaC18H20Cl2IN3O
Molecular Weight492.19 g/mol
Exact Mass491.00
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2(c3cccc(Cl)c3)CC2)cc1Cl.I
InChIInChI=1S/C18H19Cl2N3O.HI/c1-24-16-6-5-14(10-15(16)20)23-17(21)22-11-18(7-8-18)12-3-2-4-13(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H3,21,22,23);1H
InChIKeyIDSKGWCSVPGSTA-UHFFFAOYSA-N
XLogP5.08
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 55.08
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-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818335
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 122081881
1-(3-chloro-4-methoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823252
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111818337) is 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2(c3cccc(Cl)c3)CC2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is IDSKGWCSVPGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O.HI/c1-24-16-6-5-14(10-15(16)20)23-17(21)22-11-18(7-8-18)12-3-2-4-13(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 492.19 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111818337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).