1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea

C17H21N5O4 — CID 138491643

IUPAC1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H21N5O4/c1-3-18-16(25)19-9-10-4-5-11-13(8-10)21(2)17(26)22(11)12-6-7-14(23)20-15(12)24/h4-5,8,12H,3,6-7,9H2,1-2H3,(H2,18,19,25)(H,20,23,24)
InChIKeyVEKARBNZQMJIPO-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.14
Rot. Bonds4

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

1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea (PubChem CID 138491643) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea
PubChem CID138491643
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C17H21N5O4/c1-3-18-16(25)19-9-10-4-5-11-13(8-10)21(2)17(26)22(11)12-6-7-14(23)20-15(12)24/h4-5,8,12H,3,6-7,9H2,1-2H3,(H2,18,19,25)(H,20,23,24)
InChIKeyVEKARBNZQMJIPO-UHFFFAOYSA-N
XLogP0.14
TPSA114.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea (CID 138491643) is 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea?
The InChIKey is VEKARBNZQMJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-3-18-16(25)19-9-10-4-5-11-13(8-10)21(2)17(26)22(11)12-6-7-14(23)20-15(12)24/h4-5,8,12H,3,6-7,9H2,1-2H3,(H2,18,19,25)(H,20,23,24).
What are the key properties of 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea?
1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea has a molecular weight of 359.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-3-ethylurea is sourced from PubChem (CID 138491643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).