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

C19H27N3O3 — CID 11931486

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyUDHFDXGRRGOHFP-HOTGVXAUSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds4

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 11931486) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID11931486
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyUDHFDXGRRGOHFP-HOTGVXAUSA-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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
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
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8833628
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
ethyl (3S)-1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8547154
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7951960
ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8543800
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-methyl-6-nitroaniline
CID 10804408

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 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) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is UDHFDXGRRGOHFP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-9-10-17(22(24)25)19(14(13)2)20-18(23)12-21-11-5-7-15-6-3-4-8-16(15)21/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-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-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 11931486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).