2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide

C14H25N3O2 — CID 102727565

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=NO
InChIInChI=1S/C14H25N3O2/c1-2-11(13(15)16-19)14(18)17-9-5-7-10-6-3-4-8-12(10)17/h10-12,19H,2-9H2,1H3,(H2,15,16)/t10-,11?,12-/m1/s1
InChIKeyOZKRWRHWMGWCQV-IGBJHFKCSA-N
MW267.37 g/mol
LogP1.94
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide (PubChem CID 102727565) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide
PubChem CID102727565
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=NO
InChIInChI=1S/C14H25N3O2/c1-2-11(13(15)16-19)14(18)17-9-5-7-10-6-3-4-8-12(10)17/h10-12,19H,2-9H2,1H3,(H2,15,16)/t10-,11?,12-/m1/s1
InChIKeyOZKRWRHWMGWCQV-IGBJHFKCSA-N
XLogP1.94
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76927561
N'-hydroxy-2-(2-methylpiperidine-1-carbonyl)butanimidamide
CID 76926751
2-(2-ethylpiperidine-1-carbonyl)-N'-hydroxybutanimidamide
CID 76926378
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77065272
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pentanethioamide
CID 102726406
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanimidamide
CID 79925192
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
N'-hydroxy-2-(4-methylazepane-1-carbonyl)butanimidamide
CID 77002393
N'-hydroxy-2-(2-methyl-3-oxopiperazine-1-carbonyl)butanimidamide
CID 77000593
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide (CID 102727565) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide is CCC(C(=O)N1CCC[C@H]2CCCC[C@H]21)C(N)=NO.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide?
The InChIKey is OZKRWRHWMGWCQV-IGBJHFKCSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-2-11(13(15)16-19)14(18)17-9-5-7-10-6-3-4-8-12(10)17/h10-12,19H,2-9H2,1H3,(H2,15,16)/t10-,11?,12-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide has a molecular weight of 267.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide is sourced from PubChem (CID 102727565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).