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

C15H26IN3O — CID 111129786

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(OC)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-5-6-10-17-15(16-2)18-12-13-8-7-9-14(11-13)19-3;/h7-9,11H,4-6,10,12H2,1-3H3,(H2,16,17,18);1H
InChIKeyJQWLBPAPQFHVIU-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.17
Rot. Bonds7

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111129786) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111129786
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1cccc(OC)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-5-6-10-17-15(16-2)18-12-13-8-7-9-14(11-13)19-3;/h7-9,11H,4-6,10,12H2,1-3H3,(H2,16,17,18);1H
InChIKeyJQWLBPAPQFHVIU-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.17
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

2-methyl-1-pentyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111128890
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111129786) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is JQWLBPAPQFHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-4-5-6-10-17-15(16-2)18-12-13-8-7-9-14(11-13)19-3;/h7-9,11H,4-6,10,12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).