3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea

C25H23N5O3 — CID 11503109

IUPAC3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H23N5O3/c1-29(2)24(32)28-23-26-20-13-12-17(14-21(20)27-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyQVOPTQYYSQKUBC-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.51
Rot. Bonds4

About 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea

3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea (PubChem CID 11503109) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
PubChem CID11503109
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H23N5O3/c1-29(2)24(32)28-23-26-20-13-12-17(14-21(20)27-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,15H2,1-2H3,(H2,26,27,28,32)
InChIKeyQVOPTQYYSQKUBC-UHFFFAOYSA-N
XLogP3.51
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea (CID 11503109) is 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea?
The InChIKey is QVOPTQYYSQKUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-29(2)24(32)28-23-26-20-13-12-17(14-21(20)27-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,15H2,1-2H3,(H2,26,27,28,32).
What are the key properties of 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea?
3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea has a molecular weight of 441.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 11503109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).