1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C20H37IN4O2 — CID 111710090

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-20(2,3)18(26-8)14-23-19(21-4)22-13-17(24(5)6)15-9-11-16(25-7)12-10-15;/h9-12,17-18H,13-14H2,1-8H3,(H2,21,22,23);1H
InChIKeyDZEUXKAPGZIFIX-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.14
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111710090) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111710090
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-20(2,3)18(26-8)14-23-19(21-4)22-13-17(24(5)6)15-9-11-16(25-7)12-10-15;/h9-12,17-18H,13-14H2,1-8H3,(H2,21,22,23);1H
InChIKeyDZEUXKAPGZIFIX-UHFFFAOYSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216033
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854309

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 111710090) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)cc1)N(C)C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is DZEUXKAPGZIFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-20(2,3)18(26-8)14-23-19(21-4)22-13-17(24(5)6)15-9-11-16(25-7)12-10-15;/h9-12,17-18H,13-14H2,1-8H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).