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

C14H17ClN4O3 — CID 171934885

IUPAC3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21
InChIInChI=1S/C14H16N4O3.ClH/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);1H
InChIKeyGAKYNUCDRJBXJT-UHFFFAOYSA-N
MW324.77 g/mol
LogP0.20
Rot. Bonds2

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

3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 171934885) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID171934885
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN)cc21
InChIInChI=1S/C14H16N4O3.ClH/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);1H
InChIKeyGAKYNUCDRJBXJT-UHFFFAOYSA-N
XLogP0.20
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
3-[5-[3-[2-(2-aminoethoxy)ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167712757
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
3-[5-[3-[3-(3-aminopropoxy)-2,2-dimethylpropoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 138695722
3-[5-[[4-(2,2-dihydroxyethyl)cyclohexyl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166754498
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
CID 155189625
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
3-[3-methyl-5-[2-(3-methylcyclobutyl)oxyethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167663755
3-[5-(4-but-3-enylphenyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156799356

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 171934885) is 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.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;hydrochloride?
The InChIKey is GAKYNUCDRJBXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3.ClH/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);1H.
What are the key properties of 3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 0.20, 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;hydrochloride is sourced from PubChem (CID 171934885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).