1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H29IN4O2 — CID 111068670

IUPAC1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccnc1Oc1ccc(OCCC)cc1.I
InChIInChI=1S/C20H28N4O2.HI/c1-3-5-12-23-20(21)24-15-16-7-6-13-22-19(16)26-18-10-8-17(9-11-18)25-14-4-2;/h6-11,13H,3-5,12,14-15H2,1-2H3,(H3,21,23,24);1H
InChIKeyBLXIZYCAMSCOFB-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.49
Rot. Bonds10

About 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111068670) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111068670
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccnc1Oc1ccc(OCCC)cc1.I
InChIInChI=1S/C20H28N4O2.HI/c1-3-5-12-23-20(21)24-15-16-7-6-13-22-19(16)26-18-10-8-17(9-11-18)25-14-4-2;/h6-11,13H,3-5,12,14-15H2,1-2H3,(H3,21,23,24);1H
InChIKeyBLXIZYCAMSCOFB-UHFFFAOYSA-N
XLogP4.49
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905581
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111083416
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111068670) is 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1cccnc1Oc1ccc(OCCC)cc1.I.
What is the InChIKey of 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is BLXIZYCAMSCOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-3-5-12-23-20(21)24-15-16-7-6-13-22-19(16)26-18-10-8-17(9-11-18)25-14-4-2;/h6-11,13H,3-5,12,14-15H2,1-2H3,(H3,21,23,24);1H.
What are the key properties of 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111068670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).