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

C13H14ClN3O3 — CID 170903448

IUPAC3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NCc1ccc2c(C3CCC(=O)NC3=O)noc2c1
InChIInChI=1S/C13H13N3O3.ClH/c14-6-7-1-2-8-10(5-7)19-16-12(8)9-3-4-11(17)15-13(9)18;/h1-2,5,9H,3-4,6,14H2,(H,15,17,18);1H
InChIKeySCMRXCPPEJDJIK-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.23
Rot. Bonds2

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

3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 170903448) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride
PubChem CID170903448
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NCc1ccc2c(C3CCC(=O)NC3=O)noc2c1
InChIInChI=1S/C13H13N3O3.ClH/c14-6-7-1-2-8-10(5-7)19-16-12(8)9-3-4-11(17)15-13(9)18;/h1-2,5,9H,3-4,6,14H2,(H,15,17,18);1H
InChIKeySCMRXCPPEJDJIK-UHFFFAOYSA-N
XLogP1.23
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(aminomethyl)-1-benzofuran-3-yl]piperidine-2,6-dione;hydrochloride
CID 170904716
3-benzo[f][1,2]benzoxazol-3-ylpiperidine-2,6-dione;carbanide;tungsten
CID 165014672
3-[6-[(3R)-3-(hydroxymethyl)cyclopentyl]-1,2-benzoxazol-3-yl]piperidine-2,6-dione
CID 176741724
3-[5-(aminomethyl)-1-methylindazol-3-yl]piperidine-2,6-dione
CID 138460739
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione
CID 170005389
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001174
3-(6H-pyrazolo[4,5-e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 164736995
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3R)-3-furo[2,3-e][1,2]benzoxazol-8-ylpiperidine-2,6-dione
CID 164736981

Frequently Asked Questions

What is the IUPAC name of 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride (CID 170903448) is 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride is Cl.NCc1ccc2c(C3CCC(=O)NC3=O)noc2c1.
What is the InChIKey of 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is SCMRXCPPEJDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.ClH/c14-6-7-1-2-8-10(5-7)19-16-12(8)9-3-4-11(17)15-13(9)18;/h1-2,5,9H,3-4,6,14H2,(H,15,17,18);1H.
What are the key properties of 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride?
3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 170903448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).