1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide

C18H21FIN3 — CID 120606121

IUPAC1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/[C@@H]2C[C@H]2c2ccc(F)cc2)cc1C.I
InChIInChI=1S/C18H20FN3.HI/c1-11-3-8-15(9-12(11)2)21-18(20)22-17-10-16(17)13-4-6-14(19)7-5-13;/h3-9,16-17H,10H2,1-2H3,(H3,20,21,22);1H/t16-,17+;/m0./s1
InChIKeyKGWUBWZMLGJSFJ-MCJVGQIASA-N
MW425.29 g/mol
LogP4.34
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 120606121) has the molecular formula C18H21FIN3 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID120606121
Molecular FormulaC18H21FIN3
Molecular Weight425.29 g/mol
Exact Mass425.08
IUPAC Name1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/[C@@H]2C[C@H]2c2ccc(F)cc2)cc1C.I
InChIInChI=1S/C18H20FN3.HI/c1-11-3-8-15(9-12(11)2)21-18(20)22-17-10-16(17)13-4-6-14(19)7-5-13;/h3-9,16-17H,10H2,1-2H3,(H3,20,21,22);1H/t16-,17+;/m0./s1
InChIKeyKGWUBWZMLGJSFJ-MCJVGQIASA-N
XLogP4.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
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

1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
CID 120606076
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818803
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101022
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818759
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 120606121) is 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/[C@@H]2C[C@H]2c2ccc(F)cc2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is KGWUBWZMLGJSFJ-MCJVGQIASA-N. The full InChI is InChI=1S/C18H20FN3.HI/c1-11-3-8-15(9-12(11)2)21-18(20)22-17-10-16(17)13-4-6-14(19)7-5-13;/h3-9,16-17H,10H2,1-2H3,(H3,20,21,22);1H/t16-,17+;/m0./s1.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 425.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 120606121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).