4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride

C16H22ClN3O2 — CID 120628552

IUPAC4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CC(=O)NC2CCCCC21.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-10-6-7-11(17)8-12(10)16(21)19-9-15(20)18-13-4-2-3-5-14(13)19;/h6-8,13-14H,2-5,9,17H2,1H3,(H,18,20);1H
InChIKeyZIGLKBLITJVVFQ-UHFFFAOYSA-N
MW323.82 g/mol
LogP1.88
Rot. Bonds1

About 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride

4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride (PubChem CID 120628552) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
PubChem CID120628552
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CC(=O)NC2CCCCC21.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-10-6-7-11(17)8-12(10)16(21)19-9-15(20)18-13-4-2-3-5-14(13)19;/h6-8,13-14H,2-5,9,17H2,1H3,(H,18,20);1H
InChIKeyZIGLKBLITJVVFQ-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride with MolForge

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Related Compounds

(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99841195
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
(5-amino-2-methylphenyl)-[2-(4-fluorophenyl)piperidin-1-yl]methanone;hydrochloride
CID 120637115
1-(5-amino-2-methylbenzoyl)-N-methylpiperidine-2-carboxamide;hydrochloride
CID 120622455
(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97224542
(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
CID 120634133
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273
(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100645424
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120622196

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride?
The IUPAC name of 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride (CID 120628552) is 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride.
What is the SMILES notation for 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride?
The canonical SMILES for 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride is Cc1ccc(N)cc1C(=O)N1CC(=O)NC2CCCCC21.Cl.
What is the InChIKey of 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride?
The InChIKey is ZIGLKBLITJVVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-10-6-7-11(17)8-12(10)16(21)19-9-15(20)18-13-4-2-3-5-14(13)19;/h6-8,13-14H,2-5,9,17H2,1H3,(H,18,20);1H.
What are the key properties of 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride?
4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride is sourced from PubChem (CID 120628552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).