3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C16H17N3O4 — CID 155391045

IUPAC3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=CCO)c21
InChIInChI=1S/C16H17N3O4/c1-18-14-10(5-3-9-20)4-2-6-11(14)19(16(18)23)12-7-8-13(21)17-15(12)22/h2-6,12,20H,7-9H2,1H3,(H,17,21,22)
InChIKeyJYNCYIBXPKZBBN-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.32
Rot. Bonds3

About 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155391045) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID155391045
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=CCO)c21
InChIInChI=1S/C16H17N3O4/c1-18-14-10(5-3-9-20)4-2-6-11(14)19(16(18)23)12-7-8-13(21)17-15(12)22/h2-6,12,20H,7-9H2,1H3,(H,17,21,22)
InChIKeyJYNCYIBXPKZBBN-UHFFFAOYSA-N
XLogP0.32
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;3-[4-(hydroxymethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tungsten
CID 157092608
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-(4-bromo-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;methane;tungsten
CID 158173505
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155391045) is 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C=CCO)c21.
What is the InChIKey of 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is JYNCYIBXPKZBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-14-10(5-3-9-20)4-2-6-11(14)19(16(18)23)12-7-8-13(21)17-15(12)22/h2-6,12,20H,7-9H2,1H3,(H,17,21,22).
What are the key properties of 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 315.33 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxyprop-1-enyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155391045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).