1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C18H32IN3O — CID 111500516

IUPAC1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NC(C)COC)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-6-18(7-2,16-11-9-8-10-12-16)14-20-17(19-4)21-15(3)13-22-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyBJIIUXFBRIBPSK-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.56
Rot. Bonds8

About 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111500516) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111500516
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NC(C)COC)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-6-18(7-2,16-11-9-8-10-12-16)14-20-17(19-4)21-15(3)13-22-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyBJIIUXFBRIBPSK-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.56
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-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111794231
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236865
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235167
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111236374

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111500516) is 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NC(C)COC)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is BJIIUXFBRIBPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-6-18(7-2,16-11-9-8-10-12-16)14-20-17(19-4)21-15(3)13-22-5;/h8-12,15H,6-7,13-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111500516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).