1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C20H24N4O2 — CID 111603439

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H24N4O2/c1-4-21-20(22-12-15-8-7-11-19(24-15)25-3)23-13-18-14(2)16-9-5-6-10-17(16)26-18/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyLBLRQAIBNDIFSB-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.40
Rot. Bonds6

About 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603439) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603439
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H24N4O2/c1-4-21-20(22-12-15-8-7-11-19(24-15)25-3)23-13-18-14(2)16-9-5-6-10-17(16)26-18/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyLBLRQAIBNDIFSB-UHFFFAOYSA-N
XLogP3.40
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359938
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603211
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111603371
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111362133
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111603754
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603014
N-ethyl-2-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111603817
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603439) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)n1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is LBLRQAIBNDIFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-21-20(22-12-15-8-7-11-19(24-15)25-3)23-13-18-14(2)16-9-5-6-10-17(16)26-18/h5-11H,4,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 352.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).