1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C16H28IN3O2 — CID 111606454

IUPAC1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)(C)OC.I
InChIInChI=1S/C16H27N3O2.HI/c1-6-21-14-10-8-7-9-13(14)11-18-15(17-4)19-12-16(2,3)20-5;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAVBFRLOOMFXPY-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.79
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606454) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606454
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)(C)OC.I
InChIInChI=1S/C16H27N3O2.HI/c1-6-21-14-10-8-7-9-13(14)11-18-15(17-4)19-12-16(2,3)20-5;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAVBFRLOOMFXPY-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.79
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-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111605668
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606966
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606454) is 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCC(C)(C)OC.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is QAVBFRLOOMFXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-6-21-14-10-8-7-9-13(14)11-18-15(17-4)19-12-16(2,3)20-5;/h7-10H,6,11-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).