1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide

C17H20IN3 — CID 111046076

IUPAC1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/C2CC2c2ccccc2)c1.I
InChIInChI=1S/C17H19N3.HI/c1-12-6-5-9-14(10-12)19-17(18)20-16-11-15(16)13-7-3-2-4-8-13;/h2-10,15-16H,11H2,1H3,(H3,18,19,20);1H
InChIKeyPTJXXPUOVKSDAQ-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.90
Rot. Bonds3

About 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide

1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111046076) has the molecular formula C17H20IN3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111046076
Molecular FormulaC17H20IN3
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC Name1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/C2CC2c2ccccc2)c1.I
InChIInChI=1S/C17H19N3.HI/c1-12-6-5-9-14(10-12)19-17(18)20-16-11-15(16)13-7-3-2-4-8-13;/h2-10,15-16H,11H2,1H3,(H3,18,19,20);1H
InChIKeyPTJXXPUOVKSDAQ-UHFFFAOYSA-N
XLogP3.90
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.90
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

2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
1-amino-2-(2-phenylcyclopropyl)guanidine
CID 64866667
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101022
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111822982
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
CID 176680198
1-(3-ethylphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069217
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
1-(3-ethylphenyl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111101053

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111046076) is 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/C2CC2c2ccccc2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is PTJXXPUOVKSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3.HI/c1-12-6-5-9-14(10-12)19-17(18)20-16-11-15(16)13-7-3-2-4-8-13;/h2-10,15-16H,11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide?
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111046076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).