3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C18H19N3O4 — CID 175086997

IUPAC3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCCOCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C18H19N3O4/c1-3-25-10-4-5-12-6-7-13-15(11-12)20(2)18(24)21(13)14-8-9-16(22)19-17(14)23/h6-7,11,14H,3,8-10H2,1-2H3,(H,19,22,23)
InChIKeyFVKRCMUUUXNAOI-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.71
Rot. Bonds3

About 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175086997) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID175086997
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCCOCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C18H19N3O4/c1-3-25-10-4-5-12-6-7-13-15(11-12)20(2)18(24)21(13)14-8-9-16(22)19-17(14)23/h6-7,11,14H,3,8-10H2,1-2H3,(H,19,22,23)
InChIKeyFVKRCMUUUXNAOI-UHFFFAOYSA-N
XLogP0.71
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate
CID 166118598
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]carbamic acid
CID 175982956
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
CID 138694430
3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138695283
2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
CID 138694800
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175086997) is 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCOCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FVKRCMUUUXNAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-25-10-4-5-12-6-7-13-15(11-12)20(2)18(24)21(13)14-8-9-16(22)19-17(14)23/h6-7,11,14H,3,8-10H2,1-2H3,(H,19,22,23).
What are the key properties of 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 341.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175086997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).