1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione

C18H23N3O3 — CID 110921650

IUPAC1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc2ncn(CC(O)CN3C(=O)CC(C)(C)C3=O)c2cc1C
InChIInChI=1S/C18H23N3O3/c1-11-5-14-15(6-12(11)2)20(10-19-14)8-13(22)9-21-16(23)7-18(3,4)17(21)24/h5-6,10,13,22H,7-9H2,1-4H3
InChIKeyNYUPQRKAPBUICQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.80
Rot. Bonds4

About 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione

1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 110921650) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID110921650
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc2ncn(CC(O)CN3C(=O)CC(C)(C)C3=O)c2cc1C
InChIInChI=1S/C18H23N3O3/c1-11-5-14-15(6-12(11)2)20(10-19-14)8-13(22)9-21-16(23)7-18(3,4)17(21)24/h5-6,10,13,22H,7-9H2,1-4H3
InChIKeyNYUPQRKAPBUICQ-UHFFFAOYSA-N
XLogP1.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 94387273
(5S)-3-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 94380779
(5R)-3-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 94380777
(3R)-3'-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-2',4'-dione
CID 100763322
1-(5,6-dimethylbenzimidazol-1-yl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 110897311
1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 110932874
(5R)-3-[(2S)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-5-propylimidazolidine-2,4-dione
CID 94386620
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2-methylsulfonylimidazol-1-yl)propan-2-ol
CID 97243145
(2R)-1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 97243193
1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 75389459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 110921650) is 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione is Cc1cc2ncn(CC(O)CN3C(=O)CC(C)(C)C3=O)c2cc1C.
What is the InChIKey of 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is NYUPQRKAPBUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-5-14-15(6-12(11)2)20(10-19-14)8-13(22)9-21-16(23)7-18(3,4)17(21)24/h5-6,10,13,22H,7-9H2,1-4H3.
What are the key properties of 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 329.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 110921650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).