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

C12H20N4O — CID 111050722

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
SMILESCCOc1ncccc1C/N=C(\N)NC(C)C
InChIInChI=1S/C12H20N4O/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)
InChIKeyMWADFNIRNMTYGE-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.29
Rot. Bonds5

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine (PubChem CID 111050722) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
PubChem CID111050722
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
SMILESCCOc1ncccc1C/N=C(\N)NC(C)C
InChIInChI=1S/C12H20N4O/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)
InChIKeyMWADFNIRNMTYGE-UHFFFAOYSA-N
XLogP1.29
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.29
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'}

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Related Compounds

2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111050721
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
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050752
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
N-[(2-ethoxy-3-pyridinyl)methyl]propan-2-amine
CID 62290830
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine (CID 111050722) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine is CCOc1ncccc1C/N=C(\N)NC(C)C.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine?
The InChIKey is MWADFNIRNMTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/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).
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 236.32 g/mol, XLogP of 1.29, 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 is sourced from PubChem (CID 111050722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).