1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C25H30N6O — CID 111595776

IUPAC1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H30N6O/c1-25(2,3)22-14-27-23(32-22)15-29-24(26-4)28-13-18-9-11-19(12-10-18)16-31-17-30-20-7-5-6-8-21(20)31/h5-12,14,17H,13,15-16H2,1-4H3,(H2,26,28,29)
InChIKeyQMIXRTZPEJOGDL-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.24
Rot. Bonds6

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111595776) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111595776
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H30N6O/c1-25(2,3)22-14-27-23(32-22)15-29-24(26-4)28-13-18-9-11-19(12-10-18)16-31-17-30-20-7-5-6-8-21(20)31/h5-12,14,17H,13,15-16H2,1-4H3,(H2,26,28,29)
InChIKeyQMIXRTZPEJOGDL-UHFFFAOYSA-N
XLogP4.24
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.24
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

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612008
tert-butyl N-[2-[[N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884459
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111593912
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111593576
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629431
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111592959
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089258
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957833
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111594936
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111595539

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111595776) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is QMIXRTZPEJOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-25(2,3)22-14-27-23(32-22)15-29-24(26-4)28-13-18-9-11-19(12-10-18)16-31-17-30-20-7-5-6-8-21(20)31/h5-12,14,17H,13,15-16H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 430.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111595776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).