1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one

C22H28N2O2 — CID 66749111

IUPAC1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(C(C)(C)O)cc3)cc21
InChIInChI=1S/C22H28N2O2/c1-21(2,3)14-24-18-12-9-16(13-19(18)23(6)20(24)25)15-7-10-17(11-8-15)22(4,5)26/h7-13,26H,14H2,1-6H3
InChIKeyHWUVDJBSOIPITR-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.28
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one

1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one (PubChem CID 66749111) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one
PubChem CID66749111
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(C(C)(C)O)cc3)cc21
InChIInChI=1S/C22H28N2O2/c1-21(2,3)14-24-18-12-9-16(13-19(18)23(6)20(24)25)15-7-10-17(11-8-15)22(4,5)26/h7-13,26H,14H2,1-6H3
InChIKeyHWUVDJBSOIPITR-UHFFFAOYSA-N
XLogP4.28
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one (CID 66749111) is 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(C(C)(C)O)cc3)cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one?
The InChIKey is HWUVDJBSOIPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-21(2,3)14-24-18-12-9-16(13-19(18)23(6)20(24)25)15-7-10-17(11-8-15)22(4,5)26/h7-13,26H,14H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one?
1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one has a molecular weight of 352.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 66749111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).