N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide

C17H29N3O3 — CID 110209459

IUPACN'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide
SMILESNC(=NOCC(=O)N1CCCC2CCCCC21)C1CCOCC1
InChIInChI=1S/C17H29N3O3/c18-17(14-7-10-22-11-8-14)19-23-12-16(21)20-9-3-5-13-4-1-2-6-15(13)20/h13-15H,1-12H2,(H2,18,19)
InChIKeyARWVVFGHUGKADF-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.88
Rot. Bonds4

About N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide

N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide (PubChem CID 110209459) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide
PubChem CID110209459
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC NameN'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide
SMILESNC(=NOCC(=O)N1CCCC2CCCCC21)C1CCOCC1
InChIInChI=1S/C17H29N3O3/c18-17(14-7-10-22-11-8-14)19-23-12-16(21)20-9-3-5-13-4-1-2-6-15(13)20/h13-15H,1-12H2,(H2,18,19)
InChIKeyARWVVFGHUGKADF-UHFFFAOYSA-N
XLogP1.88
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
1-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 99615375
1-[(5aS,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-aminopropan-1-one
CID 129496768
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8568521
1-[(5aR,8aS)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-2-aminoethanone
CID 129499918
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-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide?
The IUPAC name of N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide (CID 110209459) is N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide.
What is the SMILES notation for N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide?
The canonical SMILES for N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide is NC(=NOCC(=O)N1CCCC2CCCCC21)C1CCOCC1.
What is the InChIKey of N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide?
The InChIKey is ARWVVFGHUGKADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c18-17(14-7-10-22-11-8-14)19-23-12-16(21)20-9-3-5-13-4-1-2-6-15(13)20/h13-15H,1-12H2,(H2,18,19).
What are the key properties of N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide?
N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide has a molecular weight of 323.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethoxy]oxane-4-carboximidamide is sourced from PubChem (CID 110209459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).