4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide

C18H24N2O3 — CID 8566227

IUPAC4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H24N2O3/c19-18(22)14-7-9-15(10-8-14)23-12-17(21)20-11-3-5-13-4-1-2-6-16(13)20/h7-10,13,16H,1-6,11-12H2,(H2,19,22)/t13-,16-/m0/s1
InChIKeyDYXNCPRNNPCLGW-BBRMVZONSA-N
MW316.40 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide

4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide (PubChem CID 8566227) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
PubChem CID8566227
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H24N2O3/c19-18(22)14-7-9-15(10-8-14)23-12-17(21)20-11-3-5-13-4-1-2-6-16(13)20/h7-10,13,16H,1-6,11-12H2,(H2,19,22)/t13-,16-/m0/s1
InChIKeyDYXNCPRNNPCLGW-BBRMVZONSA-N
XLogP2.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7931483
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 51726338
4-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethoxy]benzamide
CID 71936127
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9333015
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
4-[2-oxo-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzamide
CID 56779308
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide (CID 8566227) is 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide is NC(=O)c1ccc(OCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide?
The InChIKey is DYXNCPRNNPCLGW-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24N2O3/c19-18(22)14-7-9-15(10-8-14)23-12-17(21)20-11-3-5-13-4-1-2-6-16(13)20/h7-10,13,16H,1-6,11-12H2,(H2,19,22)/t13-,16-/m0/s1.
What are the key properties of 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide?
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide has a molecular weight of 316.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 8566227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).