2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide

C18H20Cl2IN3O — CID 120671359

IUPAC2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H19Cl2N3O.HI/c1-24-10-12-4-2-3-5-16(12)22-18(21)23-17-9-13(17)11-6-7-14(19)15(20)8-11;/h2-8,13,17H,9-10H2,1H3,(H3,21,22,23);1H/t13-,17+;/m0./s1
InChIKeyZCTRICAYCKRUIV-OZIFAFRSSA-N
MW492.19 g/mol
LogP5.04
Rot. Bonds5

About 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide

2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (PubChem CID 120671359) has the molecular formula C18H20Cl2IN3O and a molecular weight of 492.19 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
PubChem CID120671359
Molecular FormulaC18H20Cl2IN3O
Molecular Weight492.19 g/mol
Exact Mass491.00
IUPAC Name2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C18H19Cl2N3O.HI/c1-24-10-12-4-2-3-5-16(12)22-18(21)23-17-9-13(17)11-6-7-14(19)15(20)8-11;/h2-8,13,17H,9-10H2,1H3,(H3,21,22,23);1H/t13-,17+;/m0./s1
InChIKeyZCTRICAYCKRUIV-OZIFAFRSSA-N
XLogP5.04
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 ≤ 55.04
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-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 120671305
1-[2-(methoxymethyl)phenyl]-2-(2,2,3,3-tetramethylcyclopropyl)guanidine;hydroiodide
CID 119163664
1-[2-(methoxymethyl)phenyl]-2-(3-methyl-3-phenylcyclobutyl)guanidine;hydroiodide
CID 119163674
2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 119163681
2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 120671424
2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1,1-dimethylguanidine
CID 122082463
2-tert-butyl-1-[2-(methoxymethyl)phenyl]guanidine
CID 62378566
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
N'-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]azetidine-1-carboximidamide
CID 122095835
1-[2-(methoxymethyl)phenyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119163631
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine
CID 120913688

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (CID 120671359) is 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is COCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The InChIKey is ZCTRICAYCKRUIV-OZIFAFRSSA-N. The full InChI is InChI=1S/C18H19Cl2N3O.HI/c1-24-10-12-4-2-3-5-16(12)22-18(21)23-17-9-13(17)11-6-7-14(19)15(20)8-11;/h2-8,13,17H,9-10H2,1H3,(H3,21,22,23);1H/t13-,17+;/m0./s1.
What are the key properties of 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide has a molecular weight of 492.19 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 120671359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).