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

C25H23N5O3 — CID 11554007

IUPAC1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H23N5O3/c1-2-26-24(32)29-23-27-20-13-12-17(14-21(20)28-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,2,15H2,1H3,(H3,26,27,28,29,32)
InChIKeyYUHBNXYQKGLHLG-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.55
Rot. Bonds5

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

1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11554007) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11554007
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C25H23N5O3/c1-2-26-24(32)29-23-27-20-13-12-17(14-21(20)28-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,2,15H2,1H3,(H3,26,27,28,29,32)
InChIKeyYUHBNXYQKGLHLG-UHFFFAOYSA-N
XLogP3.55
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 11554007) is 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is YUHBNXYQKGLHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-26-24(32)29-23-27-20-13-12-17(14-21(20)28-23)25(33)19-11-7-6-10-18(19)22(31)30(25)15-16-8-4-3-5-9-16/h3-14,33H,2,15H2,1H3,(H3,26,27,28,29,32).
What are the key properties of 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 441.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11554007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).