4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol

C22H28N4O — CID 135625869

IUPAC4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/n2c(N)nc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-24-26-18-10-8-7-9-17(18)25-20(26)23/h7-13,27H,1-6H3,(H2,23,25)/b24-13+
InChIKeySJDCIGUUPVMHEC-ZMOGYAJESA-N
MW364.49 g/mol
LogP4.80
Rot. Bonds2

About 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol

4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol (PubChem CID 135625869) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol
PubChem CID135625869
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/n2c(N)nc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-24-26-18-10-8-7-9-17(18)25-20(26)23/h7-13,27H,1-6H3,(H2,23,25)/b24-13+
InChIKeySJDCIGUUPVMHEC-ZMOGYAJESA-N
XLogP4.80
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
4-Methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 930436
2-[5-(2-aminoethyl)-2-hydroxy-3-phenylphenyl]-3H-benzimidazole-5-carboximidamide
CID 447506
2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
CID 787402
2-[[(1-Methylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 889915
1-[[(1-Methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol
CID 787417
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901315
2-[[(1-Propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 709553
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}-4-methylphenol
CID 2902650
Cra_23653
CID 135559095
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2882469
12-(3,5-Di-tert-butyl-4-hydroxyphenyl)-8-methyl-10-thia-1,8,13-triazatricyclo[7.4.0.0(2),]trideca-2,4,6,8,12-pentaen-8-ium bromide
CID 135455077

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol (CID 135625869) is 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(/C=N/n2c(N)nc3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol?
The InChIKey is SJDCIGUUPVMHEC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H28N4O/c1-21(2,3)15-11-14(12-16(19(15)27)22(4,5)6)13-24-26-18-10-8-7-9-17(18)25-20(26)23/h7-13,27H,1-6H3,(H2,23,25)/b24-13+.
What are the key properties of 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol?
4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol has a molecular weight of 364.49 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-aminobenzimidazol-1-yl)iminomethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 135625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).