(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C16H23N3 — CID 102726813

IUPAC(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23N3/c17-16(18-14-9-2-1-3-10-14)19-12-6-8-13-7-4-5-11-15(13)19/h1-3,9-10,13,15H,4-8,11-12H2,(H2,17,18)/t13-,15-/m1/s1
InChIKeyZZEHNXZSOBKGSP-UKRRQHHQSA-N
MW257.38 g/mol
LogP3.29
Rot. Bonds1

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

(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102726813) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102726813
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23N3/c17-16(18-14-9-2-1-3-10-14)19-12-6-8-13-7-4-5-11-15(13)19/h1-3,9-10,13,15H,4-8,11-12H2,(H2,17,18)/t13-,15-/m1/s1
InChIKeyZZEHNXZSOBKGSP-UKRRQHHQSA-N
XLogP3.29
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 78967114
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CID 62889862
N'-cyclohexyl-2-cyclopentylpyrrolidine-1-carboximidamide
CID 62361646
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920
2-(1-phenylpiperidin-3-yl)piperidine-1-carboxamide
CID 68930873
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
CID 43628136
N',4-diphenylpiperidine-1-carboximidamide
CID 70452820
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
N-amino-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 116513416
N'-phenyl-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboximidamide
CID 63009752
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102726813) is (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is N/C(=N\c1ccccc1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is ZZEHNXZSOBKGSP-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23N3/c17-16(18-14-9-2-1-3-10-14)19-12-6-8-13-7-4-5-11-15(13)19/h1-3,9-10,13,15H,4-8,11-12H2,(H2,17,18)/t13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 257.38 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102726813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).