ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate

C17H20N4O5 — CID 138496534

IUPACethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H20N4O5/c1-3-26-16(24)18-9-10-4-5-11-13(8-10)20(2)17(25)21(11)12-6-7-14(22)19-15(12)23/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,18,24)(H,19,22,23)
InChIKeyPEXHNNHEJFZNFA-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.56
Rot. Bonds4

About ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate

ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate (PubChem CID 138496534) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate
PubChem CID138496534
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nameethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H20N4O5/c1-3-26-16(24)18-9-10-4-5-11-13(8-10)20(2)17(25)21(11)12-6-7-14(22)19-15(12)23/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,18,24)(H,19,22,23)
InChIKeyPEXHNNHEJFZNFA-UHFFFAOYSA-N
XLogP0.56
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate (CID 138496534) is ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate is CCOC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate?
The InChIKey is PEXHNNHEJFZNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-3-26-16(24)18-9-10-4-5-11-13(8-10)20(2)17(25)21(11)12-6-7-14(22)19-15(12)23/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,18,24)(H,19,22,23).
What are the key properties of ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate?
ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate has a molecular weight of 360.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 138496534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).