1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C15H27IN4O — CID 111000366

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NC(C)C(C)C.I
InChIInChI=1S/C15H26N4O.HI/c1-6-20-14-13(8-7-9-17-14)10-18-15(16-5)19-12(4)11(2)3;/h7-9,11-12H,6,10H2,1-5H3,(H2,16,18,19);1H
InChIKeyZUMIJRLIEUTHLW-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.81
Rot. Bonds6

About 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000366) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000366
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NC(C)C(C)C.I
InChIInChI=1S/C15H26N4O.HI/c1-6-20-14-13(8-7-9-17-14)10-18-15(16-5)19-12(4)11(2)3;/h7-9,11-12H,6,10H2,1-5H3,(H2,16,18,19);1H
InChIKeyZUMIJRLIEUTHLW-UHFFFAOYSA-N
XLogP2.81
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.81
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

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943555
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111297983
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111123861
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420892
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682689

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000366) is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCOc1ncccc1CN/C(=N/C)NC(C)C(C)C.I.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is ZUMIJRLIEUTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-6-20-14-13(8-7-9-17-14)10-18-15(16-5)19-12(4)11(2)3;/h7-9,11-12H,6,10H2,1-5H3,(H2,16,18,19);1H.
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).