N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide

C17H22ClN3O2 — CID 2950122

IUPACN-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-10-6-7-11(18)8-14(10)20-16(22)9-15-17(23)21-13-5-3-2-4-12(13)19-15/h6-8,12-13,15,19H,2-5,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyFHOGTDDHTNEESA-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.38
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide

N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide (PubChem CID 2950122) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide
PubChem CID2950122
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-10-6-7-11(18)8-14(10)20-16(22)9-15-17(23)21-13-5-3-2-4-12(13)19-15/h6-8,12-13,15,19H,2-5,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyFHOGTDDHTNEESA-UHFFFAOYSA-N
XLogP2.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide (CID 2950122) is N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide is Cc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide?
The InChIKey is FHOGTDDHTNEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-10-6-7-11(18)8-14(10)20-16(22)9-15-17(23)21-13-5-3-2-4-12(13)19-15/h6-8,12-13,15,19H,2-5,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide?
N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide has a molecular weight of 335.84 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetamide is sourced from PubChem (CID 2950122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).