2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

C15H26IN3 — CID 111225204

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C15H25N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyYMUTYSMXHFUCJL-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.39
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (PubChem CID 111225204) has the molecular formula C15H26IN3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
PubChem CID111225204
Molecular FormulaC15H26IN3
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(C)cc1C)NCC.I
InChIInChI=1S/C15H25N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyYMUTYSMXHFUCJL-UHFFFAOYSA-N
XLogP3.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.39
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-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665669
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607882
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (CID 111225204) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1ccc(C)cc1C)NCC.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The InChIKey is YMUTYSMXHFUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-12(3)10-13(14)4;/h7-8,10H,5-6,9,11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide has a molecular weight of 375.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).