3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide

C15H26IN3O — CID 111641259

IUPAC3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)N(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-12(10-11-17-15(16-2)18(3)4)13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H
InChIKeyJCVFHZFAWGNHJI-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.94
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide

3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide (PubChem CID 111641259) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide
PubChem CID111641259
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)N(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-12(10-11-17-15(16-2)18(3)4)13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H
InChIKeyJCVFHZFAWGNHJI-UHFFFAOYSA-N
XLogP2.94
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(dimethylamino)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641156
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide?
The IUPAC name of 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide (CID 111641259) is 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)N(C)C.I.
What is the InChIKey of 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide?
The InChIKey is JCVFHZFAWGNHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-12(10-11-17-15(16-2)18(3)4)13-6-8-14(19-5)9-7-13;/h6-9,12H,10-11H2,1-5H3,(H,16,17);1H.
What are the key properties of 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide?
3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)butyl]-1,1,2-trimethylguanidine;hydroiodide is sourced from PubChem (CID 111641259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).