1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C14H21IN4O — CID 111896348

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C14H20N4O.HI/c1-3-19-8-7-17-14(16-2)18-11-13-6-4-5-12(9-13)10-15;/h4-6,9H,3,7-8,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyBLFFJEIDXPKIOW-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111896348) has the molecular formula C14H21IN4O and a molecular weight of 388.25 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111896348
Molecular FormulaC14H21IN4O
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1cccc(C#N)c1.I
InChIInChI=1S/C14H20N4O.HI/c1-3-19-8-7-17-14(16-2)18-11-13-6-4-5-12(9-13)10-15;/h4-6,9H,3,7-8,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyBLFFJEIDXPKIOW-UHFFFAOYSA-N
XLogP1.88
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111896348) is 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1cccc(C#N)c1.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is BLFFJEIDXPKIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.HI/c1-3-19-8-7-17-14(16-2)18-11-13-6-4-5-12(9-13)10-15;/h4-6,9H,3,7-8,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 388.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111896348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).