2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide

C18H30IN3O — CID 111228344

IUPAC2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-11-20-17(19-3)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOVTZLWXARRYRSD-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.24
Rot. Bonds5

About 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide (PubChem CID 111228344) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
PubChem CID111228344
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-11-20-17(19-3)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOVTZLWXARRYRSD-UHFFFAOYSA-N
XLogP3.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.24
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

1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111651959
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111532025
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385075
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide (CID 111228344) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide?
The InChIKey is OVTZLWXARRYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-4-11-20-17(19-3)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2;/h5-8H,4,9-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111228344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).