2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C20H27N5O — CID 111603265

IUPAC2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H27N5O/c1-13-16-8-6-7-9-18(16)26-19(13)12-23-20(21-4)22-11-10-17-14(2)24-25(5)15(17)3/h6-9H,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyOEQSLCMTYNKEPE-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.00
Rot. Bonds5

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111603265) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111603265
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H27N5O/c1-13-16-8-6-7-9-18(16)26-19(13)12-23-20(21-4)22-11-10-17-14(2)24-25(5)15(17)3/h6-9H,10-12H2,1-5H3,(H2,21,22,23)
InChIKeyOEQSLCMTYNKEPE-UHFFFAOYSA-N
XLogP3.00
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.00
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-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602829
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602523
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111603060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111603265) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1c(C)nn(C)c1C)NCc1oc2ccccc2c1C.
What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is OEQSLCMTYNKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-13-16-8-6-7-9-18(16)26-19(13)12-23-20(21-4)22-11-10-17-14(2)24-25(5)15(17)3/h6-9H,10-12H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111603265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).