1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C16H28IN3O — CID 111070705

IUPAC1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\N)N(CC)CC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-11-20-13-15-10-8-7-9-14(15)12-18-16(17)19(5-2)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18);1H
InChIKeyDACAVTBPSTYYEI-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.39
Rot. Bonds8

About 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111070705) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111070705
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\N)N(CC)CC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-11-20-13-15-10-8-7-9-14(15)12-18-16(17)19(5-2)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18);1H
InChIKeyDACAVTBPSTYYEI-UHFFFAOYSA-N
XLogP3.39
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111053695
1-cyclopropyl-1-methyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110030335
1-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070711
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
2-[(2-ethoxyphenyl)methyl]-1,1-diethylguanidine
CID 111044278
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
CID 111816448
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050367

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111070705) is 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\N)N(CC)CC.I.
What is the InChIKey of 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DACAVTBPSTYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-11-20-13-15-10-8-7-9-14(15)12-18-16(17)19(5-2)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18);1H.
What are the key properties of 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111070705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).