1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide

C16H28IN3O — CID 111128254

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccccc1OCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-9-12-18-16(17-3)19-13-14-10-7-8-11-15(14)20-5-2;/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyBNZCYIWJYNPYTF-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.56
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111128254) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111128254
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccccc1OCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-9-12-18-16(17-3)19-13-14-10-7-8-11-15(14)20-5-2;/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyBNZCYIWJYNPYTF-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
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-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111881099
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111128254) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1ccccc1OCC.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is BNZCYIWJYNPYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-6-9-12-18-16(17-3)19-13-14-10-7-8-11-15(14)20-5-2;/h7-8,10-11H,4-6,9,12-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).