5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

C26H27N3O2 — CID 50887248

IUPAC5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H27N3O2/c1-17-12-19(15-27-20-10-11-22-23(14-20)29-25(30)28-22)24(21(13-17)26(2,3)4)31-16-18-8-6-5-7-9-18/h5-15H,16H2,1-4H3,(H2,28,29,30)/b27-15+
InChIKeyTVFCZPDEFHGOIM-JFLMPSFJSA-N
MW413.52 g/mol
LogP5.79
Rot. Bonds5

About 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 50887248) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID50887248
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(OCc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H27N3O2/c1-17-12-19(15-27-20-10-11-22-23(14-20)29-25(30)28-22)24(21(13-17)26(2,3)4)31-16-18-8-6-5-7-9-18/h5-15H,16H2,1-4H3,(H2,28,29,30)/b27-15+
InChIKeyTVFCZPDEFHGOIM-JFLMPSFJSA-N
XLogP5.79
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-tert-butylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 671066
5-[(2-hydroxy-4-methylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4516447
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
5-[(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4056938
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4084219
1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71039995
5-[[3-chloro-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3367864
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
1-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;1-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)phosphanylphenyl]-N-methylmethanimine;N-methyl-1-[2-(5-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]methanimine
CID 159625807
5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3258918
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 23825146

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 50887248) is 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is Cc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(OCc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is TVFCZPDEFHGOIM-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17-12-19(15-27-20-10-11-22-23(14-20)29-25(30)28-22)24(21(13-17)26(2,3)4)31-16-18-8-6-5-7-9-18/h5-15H,16H2,1-4H3,(H2,28,29,30)/b27-15+.
What are the key properties of 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 413.52 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 50887248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).