2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C20H24N6O — CID 111052855

IUPAC2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1nccn1-c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C20H24N6O/c1-14(2)27-18-7-5-17(6-8-18)25-20(21)24-13-16-4-9-19(23-12-16)26-11-10-22-15(26)3/h4-12,14H,13H2,1-3H3,(H3,21,24,25)
InChIKeyZXADWJQNVWHPMO-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.29
Rot. Bonds6

About 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111052855) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111052855
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1nccn1-c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C20H24N6O/c1-14(2)27-18-7-5-17(6-8-18)25-20(21)24-13-16-4-9-19(23-12-16)26-11-10-22-15(26)3/h4-12,14H,13H2,1-3H3,(H3,21,24,25)
InChIKeyZXADWJQNVWHPMO-UHFFFAOYSA-N
XLogP3.29
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111052827
1-(1-methoxypropan-2-yl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111052869
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-propylguanidine;hydroiodide
CID 111052804
1-cyclopentyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 119118549
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111061075
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111049173
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111052855) is 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1nccn1-c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cn1.
What is the InChIKey of 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is ZXADWJQNVWHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14(2)27-18-7-5-17(6-8-18)25-20(21)24-13-16-4-9-19(23-12-16)26-11-10-22-15(26)3/h4-12,14H,13H2,1-3H3,(H3,21,24,25).
What are the key properties of 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 364.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111052855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).