1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide

C15H26IN3O2 — CID 111105582

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C15H25N3O2.HI/c1-15(2,10-18-14(16-3)17-4)11-7-8-12(19-5)13(9-11)20-6;/h7-9H,10H2,1-6H3,(H2,16,17,18);1H
InChIKeyKRTWMIHNDBSPNE-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 111105582) has the molecular formula C15H26IN3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID111105582
Molecular FormulaC15H26IN3O2
Molecular Weight407.30 g/mol
Exact Mass407.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C)(C)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C15H25N3O2.HI/c1-15(2,10-18-14(16-3)17-4)11-7-8-12(19-5)13(9-11)20-6;/h7-9H,10H2,1-6H3,(H2,16,17,18);1H
InChIKeyKRTWMIHNDBSPNE-UHFFFAOYSA-N
XLogP2.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.39
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-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837158
1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111836809
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 110920824
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111805178
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide (CID 111105582) is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCC(C)(C)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is KRTWMIHNDBSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.HI/c1-15(2,10-18-14(16-3)17-4)11-7-8-12(19-5)13(9-11)20-6;/h7-9H,10H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111105582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).