1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C15H27IN4O2 — CID 111836694

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NC(C)COC)cn1.I
InChIInChI=1S/C15H26N4O2.HI/c1-5-8-21-14-7-6-13(9-17-14)10-18-15(16-3)19-12(2)11-20-4;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeyXKTHRGKHHHDROX-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.19
Rot. Bonds8

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111836694) has the molecular formula C15H27IN4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111836694
Molecular FormulaC15H27IN4O2
Molecular Weight422.31 g/mol
Exact Mass422.12
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NC(C)COC)cn1.I
InChIInChI=1S/C15H26N4O2.HI/c1-5-8-21-14-7-6-13(9-17-14)10-18-15(16-3)19-12(2)11-20-4;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H2,16,18,19);1H
InChIKeyXKTHRGKHHHDROX-UHFFFAOYSA-N
XLogP2.19
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212242
1-tert-butyl-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111547106
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111840158
2-methyl-1-prop-2-enyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111548373
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
1-hexyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111161926
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
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111838398
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235126
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
CID 115576678

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111836694) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ccc(CN/C(=N/C)NC(C)COC)cn1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XKTHRGKHHHDROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2.HI/c1-5-8-21-14-7-6-13(9-17-14)10-18-15(16-3)19-12(2)11-20-4;/h6-7,9,12H,5,8,10-11H2,1-4H3,(H2,16,18,19);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 422.31 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111836694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).