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

C12H20N4O — CID 111123861

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccnc1OC)NC(C)C
InChIInChI=1S/C12H20N4O/c1-9(2)16-12(13-3)15-8-10-6-5-7-14-11(10)17-4/h5-7,9H,8H2,1-4H3,(H2,13,15,16)
InChIKeyQWOWSLZBEWUJEC-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.16
Rot. Bonds4

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

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111123861) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111123861
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccnc1OC)NC(C)C
InChIInChI=1S/C12H20N4O/c1-9(2)16-12(13-3)15-8-10-6-5-7-14-11(10)17-4/h5-7,9H,8H2,1-4H3,(H2,13,15,16)
InChIKeyQWOWSLZBEWUJEC-UHFFFAOYSA-N
XLogP1.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.16
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-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212928
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111248669
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360086
1-(cyclopropylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111867444
1-[(2-fluorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111266766
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584690
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401690
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626648
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851669

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111123861) is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCc1cccnc1OC)NC(C)C.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is QWOWSLZBEWUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9(2)16-12(13-3)15-8-10-6-5-7-14-11(10)17-4/h5-7,9H,8H2,1-4H3,(H2,13,15,16).
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 236.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111123861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).