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

C18H21BrIN3O — CID 120671305

IUPAC2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Br)cc1.I
InChIInChI=1S/C18H20BrN3O.HI/c1-23-11-13-4-2-3-5-16(13)21-18(20)22-17-10-15(17)12-6-8-14(19)9-7-12;/h2-9,15,17H,10-11H2,1H3,(H3,20,21,22);1H/t15-,17+;/m0./s1
InChIKeyUHQQRUHASMZWKR-KPVRICSOSA-N
MW502.19 g/mol
LogP4.50
Rot. Bonds5

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

2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (PubChem CID 120671305) has the molecular formula C18H21BrIN3O and a molecular weight of 502.19 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
PubChem CID120671305
Molecular FormulaC18H21BrIN3O
Molecular Weight502.19 g/mol
Exact Mass500.99
IUPAC Name2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Br)cc1.I
InChIInChI=1S/C18H20BrN3O.HI/c1-23-11-13-4-2-3-5-16(13)21-18(20)22-17-10-15(17)12-6-8-14(19)9-7-12;/h2-9,15,17H,10-11H2,1H3,(H3,20,21,22);1H/t15-,17+;/m0./s1
InChIKeyUHQQRUHASMZWKR-KPVRICSOSA-N
XLogP4.50
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.19
LogP ≤ 54.50
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-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 120671359
1-[2-(methoxymethyl)phenyl]-2-(2,2,3,3-tetramethylcyclopropyl)guanidine;hydroiodide
CID 119163664
2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide
CID 111096204
1-[2-(methoxymethyl)phenyl]-2-(3-methyl-3-phenylcyclobutyl)guanidine;hydroiodide
CID 119163674
2-tert-butyl-1-[2-(methoxymethyl)phenyl]guanidine
CID 62378566
2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 119163681
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
1-[2-(methoxymethyl)phenyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119163631
1-amino-2-(2-phenylcyclopropyl)guanidine
CID 64866667
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 122096811
1-[2-(methoxymethyl)phenyl]-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119163637

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (CID 120671305) is 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is COCc1ccccc1N/C(N)=N/[C@@H]1C[C@H]1c1ccc(Br)cc1.I.
What is the InChIKey of 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The InChIKey is UHQQRUHASMZWKR-KPVRICSOSA-N. The full InChI is InChI=1S/C18H20BrN3O.HI/c1-23-11-13-4-2-3-5-16(13)21-18(20)22-17-10-15(17)12-6-8-14(19)9-7-12;/h2-9,15,17H,10-11H2,1H3,(H3,20,21,22);1H/t15-,17+;/m0./s1.
What are the key properties of 2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide has a molecular weight of 502.19 g/mol, XLogP of 4.50, 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-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 120671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).