1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C15H26IN3O — CID 111149459

IUPAC1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-5-10-17-15(16-3)18-11-12-19-14-8-6-13(2)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyAGXBAIAHCQMNPE-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.96
Rot. Bonds7

About 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111149459) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111149459
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-4-5-10-17-15(16-3)18-11-12-19-14-8-6-13(2)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyAGXBAIAHCQMNPE-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980726
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111787982

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111149459) is 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AGXBAIAHCQMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-4-5-10-17-15(16-3)18-11-12-19-14-8-6-13(2)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111149459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).