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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Related Compounds

N-((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 11553971
(S)-N-(2,6-Dioxopiperidin-3-yl)-N-methylindoline-1-carboxamide
CID 137525738
N-(2,6-Dioxopiperidin-3-yl)-N-methylindoline-1-carboxamide
CID 137533624
[1-(2,6-Dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea
CID 138491609
N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]acetamide
CID 138491626
1-[[1-(2,6-Dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea
CID 138491643
3-(5-(Aminomethyl)-3-methyl-2-oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidine-2,6-dione
CID 138491645
1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-4-carbonitrile
CID 138496328
3-(3,5-Dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496332
tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
CID 138496395
tert-butyl N-[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138496397
(R)-N-(2,6-Dioxopiperidin-3-yl)-N-methylindoline-1-carboxamide
CID 151615611

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).