1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C16H28IN3O — CID 111606460

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(C)c1)NCC(C)(C)OC.I
InChIInChI=1S/C16H27N3O.HI/c1-13-7-6-8-14(11-13)9-10-18-15(17-4)19-12-16(2,3)20-5;/h6-8,11H,9-10,12H2,1-5H3,(H2,17,18,19);1H
InChIKeyOYLDQZPAEQIKLH-UHFFFAOYSA-N
MW405.32 g/mol
LogP2.75
Rot. Bonds6

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111606460) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111606460
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(C)c1)NCC(C)(C)OC.I
InChIInChI=1S/C16H27N3O.HI/c1-13-7-6-8-14(11-13)9-10-18-15(17-4)19-12-16(2,3)20-5;/h6-8,11H,9-10,12H2,1-5H3,(H2,17,18,19);1H
InChIKeyOYLDQZPAEQIKLH-UHFFFAOYSA-N
XLogP2.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.75
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

N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111607472
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180480
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[[3-(methoxymethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605662
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111607766
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257665
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606608

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111606460) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1cccc(C)c1)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is OYLDQZPAEQIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-13-7-6-8-14(11-13)9-10-18-15(17-4)19-12-16(2,3)20-5;/h6-8,11H,9-10,12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111606460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).