2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide

C12H21IN4O — CID 111050721

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCCOc1ncccc1C/N=C(\N)NC(C)C.I
InChIInChI=1S/C12H20N4O.HI/c1-4-17-11-10(6-5-7-14-11)8-15-12(13)16-9(2)3;/h5-7,9H,4,8H2,1-3H3,(H3,13,15,16);1H
InChIKeySPTCFBSUSOOBRG-UHFFFAOYSA-N
MW364.23 g/mol
LogP1.91
Rot. Bonds5

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111050721) has the molecular formula C12H21IN4O and a molecular weight of 364.23 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111050721
Molecular FormulaC12H21IN4O
Molecular Weight364.23 g/mol
Exact Mass364.08
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCCOc1ncccc1C/N=C(\N)NC(C)C.I
InChIInChI=1S/C12H20N4O.HI/c1-4-17-11-10(6-5-7-14-11)8-15-12(13)16-9(2)3;/h5-7,9H,4,8H2,1-3H3,(H3,13,15,16);1H
InChIKeySPTCFBSUSOOBRG-UHFFFAOYSA-N
XLogP1.91
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 51.91
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-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 111050722
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111050696
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111050738
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050752
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
N-[(2-ethoxy-3-pyridinyl)methyl]propan-2-amine
CID 62290830
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide (CID 111050721) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide is CCOc1ncccc1C/N=C(\N)NC(C)C.I.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is SPTCFBSUSOOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O.HI/c1-4-17-11-10(6-5-7-14-11)8-15-12(13)16-9(2)3;/h5-7,9H,4,8H2,1-3H3,(H3,13,15,16);1H.
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 364.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111050721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).