1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C16H28IN3O — CID 111778464

IUPAC1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1OC.I
InChIInChI=1S/C16H27N3O.HI/c1-5-13(6-2)11-18-16(17-3)19-12-14-9-7-8-10-15(14)20-4;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyINQQTEVIKVZDNW-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.41
Rot. Bonds7

About 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111778464) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111778464
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1OC.I
InChIInChI=1S/C16H27N3O.HI/c1-5-13(6-2)11-18-16(17-3)19-12-14-9-7-8-10-15(14)20-4;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyINQQTEVIKVZDNW-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.41
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-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-(2-methoxy-2-phenylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216168
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111755256
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111217893
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111988816
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111778464) is 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCc1ccccc1OC.I.
What is the InChIKey of 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is INQQTEVIKVZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-13(6-2)11-18-16(17-3)19-12-14-9-7-8-10-15(14)20-4;/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111778464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).