1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine

C12H20N4O — CID 111041567

IUPAC1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccnc(OC)c1
InChIInChI=1S/C12H20N4O/c1-3-4-6-15-12(13)16-9-10-5-7-14-11(8-10)17-2/h5,7-8H,3-4,6,9H2,1-2H3,(H3,13,15,16)
InChIKeyJIYBLAFUFUTDEL-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.29
Rot. Bonds6

About 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine

1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111041567) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
PubChem CID111041567
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccnc(OC)c1
InChIInChI=1S/C12H20N4O/c1-3-4-6-15-12(13)16-9-10-5-7-14-11(8-10)17-2/h5,7-8H,3-4,6,9H2,1-2H3,(H3,13,15,16)
InChIKeyJIYBLAFUFUTDEL-UHFFFAOYSA-N
XLogP1.29
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051125
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-hexylguanidine
CID 111049940
2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
CID 111038712
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
2-[(6-methoxy-3-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 110924455
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (CID 111041567) is 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is CCCCN/C(N)=N/Cc1ccnc(OC)c1.
What is the InChIKey of 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is JIYBLAFUFUTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-4-6-15-12(13)16-9-10-5-7-14-11(8-10)17-2/h5,7-8H,3-4,6,9H2,1-2H3,(H3,13,15,16).
What are the key properties of 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 236.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111041567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).