1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C15H27IN4O — CID 111547106

IUPAC1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NC(C)(C)C)cn1.I
InChIInChI=1S/C15H26N4O.HI/c1-6-9-20-13-8-7-12(10-17-13)11-18-14(16-5)19-15(2,3)4;/h7-8,10H,6,9,11H2,1-5H3,(H2,16,18,19);1H
InChIKeyNMQCCOXXMZFQST-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.95
Rot. Bonds5

About 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111547106) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111547106
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NC(C)(C)C)cn1.I
InChIInChI=1S/C15H26N4O.HI/c1-6-9-20-13-8-7-12(10-17-13)11-18-14(16-5)19-15(2,3)4;/h7-8,10H,6,9,11H2,1-5H3,(H2,16,18,19);1H
InChIKeyNMQCCOXXMZFQST-UHFFFAOYSA-N
XLogP2.95
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-prop-2-enyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111548373
1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111836694
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111837310
2-methyl-1-(2-phenoxyethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834161
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111840158
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838821
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111838398
1-hexyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111161926
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839915
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964182
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212242

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111547106) is 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ccc(CN/C(=N/C)NC(C)(C)C)cn1.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is NMQCCOXXMZFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-6-9-20-13-8-7-12(10-17-13)11-18-14(16-5)19-15(2,3)4;/h7-8,10H,6,9,11H2,1-5H3,(H2,16,18,19);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111547106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).