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

C14H16N4O3 — CID 138491645

IUPAC3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21
InChIInChI=1S/C14H16N4O3/c1-17-11-6-8(7-15)2-3-9(11)18(14(17)21)10-4-5-12(19)16-13(10)20/h2-3,6,10H,4-5,7,15H2,1H3,(H,16,19,20)
InChIKeyYTHIPHLEJOHUFB-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.22
Rot. Bonds2

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

3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 138491645) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID138491645
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21
InChIInChI=1S/C14H16N4O3/c1-17-11-6-8(7-15)2-3-9(11)18(14(17)21)10-4-5-12(19)16-13(10)20/h2-3,6,10H,4-5,7,15H2,1H3,(H,16,19,20)
InChIKeyYTHIPHLEJOHUFB-UHFFFAOYSA-N
XLogP-0.22
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 138491645) is 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21.
What is the InChIKey of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is YTHIPHLEJOHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-17-11-6-8(7-15)2-3-9(11)18(14(17)21)10-4-5-12(19)16-13(10)20/h2-3,6,10H,4-5,7,15H2,1H3,(H,16,19,20).
What are the key properties of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 288.31 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 138491645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).