1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

C20H35IN4O — CID 109469412

IUPAC1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCC(c2ccccc2OC)N(C)C)CCC1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-20(12-9-13-20)15-23-19(21-2)22-14-17(24(3)4)16-10-7-8-11-18(16)25-5;/h7-8,10-11,17H,6,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyHKTXAMRRELGQIR-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.66
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109469412) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109469412
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCC(c2ccccc2OC)N(C)C)CCC1.I
InChIInChI=1S/C20H34N4O.HI/c1-6-20(12-9-13-20)15-23-19(21-2)22-14-17(24(3)4)16-10-7-8-11-18(16)25-5;/h7-8,10-11,17H,6,9,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyHKTXAMRRELGQIR-UHFFFAOYSA-N
XLogP3.66
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229202
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-[(1-ethylcyclobutyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109468925
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235167
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111843375
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856713
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109468657
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109469059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (CID 109469412) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCC(c2ccccc2OC)N(C)C)CCC1.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HKTXAMRRELGQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-6-20(12-9-13-20)15-23-19(21-2)22-14-17(24(3)4)16-10-7-8-11-18(16)25-5;/h7-8,10-11,17H,6,9,12-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).