N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C21H32FN3O2 — CID 134111495

IUPACN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCCOCCC/N=C(\Nc1cc(F)ccc1O)N1CCCC2CCCCC21
InChIInChI=1S/C21H32FN3O2/c1-2-27-14-6-12-23-21(24-18-15-17(22)10-11-20(18)26)25-13-5-8-16-7-3-4-9-19(16)25/h10-11,15-16,19,26H,2-9,12-14H2,1H3,(H,23,24)
InChIKeyXKYMBBBZFUATRR-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.38
Rot. Bonds6

About N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 134111495) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID134111495
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCCOCCC/N=C(\Nc1cc(F)ccc1O)N1CCCC2CCCCC21
InChIInChI=1S/C21H32FN3O2/c1-2-27-14-6-12-23-21(24-18-15-17(22)10-11-20(18)26)25-13-5-8-16-7-3-4-9-19(16)25/h10-11,15-16,19,26H,2-9,12-14H2,1H3,(H,23,24)
InChIKeyXKYMBBBZFUATRR-UHFFFAOYSA-N
XLogP4.38
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
CID 134111489
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 134111496
N'-(3-ethoxypropyl)-N-(2-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134091636
N-amino-N'-(3-ethoxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 104887886
1-cycloheptyl-2-(3-ethoxypropyl)-3-(2-hydroxyphenyl)guanidine
CID 134091630
N-amino-4-cyclopentyl-N'-(3-ethoxypropyl)piperazine-1-carboximidamide
CID 104884316
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(2-ethoxyethyl)piperazin-1-yl]ethanone
CID 95309041
N-[2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 9017964
1-(5-fluoro-2-hydroxyphenyl)-2-(3-imidazol-1-ylpropyl)-3-(2-methylcyclohexyl)guanidine
CID 134099580
N-amino-N'-(3-ethoxypropyl)-3-phenylpyrrolidine-1-carboximidamide
CID 116513545
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 134111495) is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is CCOCCC/N=C(\Nc1cc(F)ccc1O)N1CCCC2CCCCC21.
What is the InChIKey of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is XKYMBBBZFUATRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-2-27-14-6-12-23-21(24-18-15-17(22)10-11-20(18)26)25-13-5-8-16-7-3-4-9-19(16)25/h10-11,15-16,19,26H,2-9,12-14H2,1H3,(H,23,24).
What are the key properties of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 377.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 134111495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).