2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C19H27N3O3 — CID 11931218

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H27N3O3/c1-13-10-16(18(22(24)25)11-14(13)2)20-19(23)12-21-9-5-7-15-6-3-4-8-17(15)21/h10-11,15,17H,3-9,12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyBCWNMIYLOWXRGG-WBVHZDCISA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds4

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 11931218) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID11931218
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H27N3O3/c1-13-10-16(18(22(24)25)11-14(13)2)20-19(23)12-21-9-5-7-15-6-3-4-8-17(15)21/h10-11,15,17H,3-9,12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyBCWNMIYLOWXRGG-WBVHZDCISA-N
XLogP3.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(4-amino-2-methylphenyl)acetamide
CID 65319594
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931297
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 62098274
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930996
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 51287128
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 95899812

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 11931218) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is Cc1cc(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is BCWNMIYLOWXRGG-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-10-16(18(22(24)25)11-14(13)2)20-19(23)12-21-9-5-7-15-6-3-4-8-17(15)21/h10-11,15,17H,3-9,12H2,1-2H3,(H,20,23)/t15-,17+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 345.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 11931218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).