1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

C24H24N4O3 — CID 46228458

IUPAC1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIInChI=1S/C24H24N4O3/c1-24(2,3)15-7-4-8-16(13-15)25-22(29)26-17-9-5-10-18(14-17)31-20-12-6-11-19-21(20)28-23(30)27-19/h4-14H,1-3H3,(H2,25,26,29)(H2,27,28,30)
InChIKeyMYMCNJDWDXFHLP-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.59
Rot. Bonds4

About 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (PubChem CID 46228458) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
PubChem CID46228458
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIInChI=1S/C24H24N4O3/c1-24(2,3)15-7-4-8-16(13-15)25-22(29)26-17-9-5-10-18(14-17)31-20-12-6-11-19-21(20)28-23(30)27-19/h4-14H,1-3H3,(H2,25,26,29)(H2,27,28,30)
InChIKeyMYMCNJDWDXFHLP-UHFFFAOYSA-N
XLogP5.59
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (CID 46228458) is 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is CC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The InChIKey is MYMCNJDWDXFHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2,3)15-7-4-8-16(13-15)25-22(29)26-17-9-5-10-18(14-17)31-20-12-6-11-19-21(20)28-23(30)27-19/h4-14H,1-3H3,(H2,25,26,29)(H2,27,28,30).
What are the key properties of 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea has a molecular weight of 416.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 46228458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).