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

C15H17N5O4 — CID 138491609

IUPAC[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNC(N)=O)cc21
InChIInChI=1S/C15H17N5O4/c1-19-11-6-8(7-17-14(16)23)2-3-9(11)20(15(19)24)10-4-5-12(21)18-13(10)22/h2-3,6,10H,4-5,7H2,1H3,(H3,16,17,23)(H,18,21,22)
InChIKeyJWWNHZKTSXKZFK-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.51
Rot. Bonds3

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

[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea (PubChem CID 138491609) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea.

Molecular Properties

Compound Name[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea
PubChem CID138491609
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNC(N)=O)cc21
InChIInChI=1S/C15H17N5O4/c1-19-11-6-8(7-17-14(16)23)2-3-9(11)20(15(19)24)10-4-5-12(21)18-13(10)22/h2-3,6,10H,4-5,7H2,1H3,(H3,16,17,23)(H,18,21,22)
InChIKeyJWWNHZKTSXKZFK-UHFFFAOYSA-N
XLogP-0.51
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.51
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-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea?
The IUPAC name of [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea (CID 138491609) is [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea.
What is the SMILES notation for [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea?
The canonical SMILES for [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNC(N)=O)cc21.
What is the InChIKey of [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea?
The InChIKey is JWWNHZKTSXKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-19-11-6-8(7-17-14(16)23)2-3-9(11)20(15(19)24)10-4-5-12(21)18-13(10)22/h2-3,6,10H,4-5,7H2,1H3,(H3,16,17,23)(H,18,21,22).
What are the key properties of [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea?
[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea has a molecular weight of 331.33 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methylurea is sourced from PubChem (CID 138491609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).