1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C17H30IN3O — CID 111180040

IUPAC1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)11-19-16(18-5)20-12-17(3,4)14-7-9-15(21-6)10-8-14;/h7-10,13H,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyLODAYROAXKIZGQ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180040) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180040
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-13(2)11-19-16(18-5)20-12-17(3,4)14-7-9-15(21-6)10-8-14;/h7-10,13H,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyLODAYROAXKIZGQ-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
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-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179684
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111868638
tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884456
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
N-tert-butyl-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886602
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propyl]guanidine;hydroiodide
CID 111544662
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705077
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615307
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111180040) is 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)NCC(C)(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is LODAYROAXKIZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-13(2)11-19-16(18-5)20-12-17(3,4)14-7-9-15(21-6)10-8-14;/h7-10,13H,11-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).