4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide

C16H22ClN3O — CID 102726568

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C16H22ClN3O/c17-14-10-12(7-8-13(14)16(18)19-21)20-9-3-5-11-4-1-2-6-15(11)20/h7-8,10-11,15,21H,1-6,9H2,(H2,18,19)/t11-,15-/m1/s1
InChIKeyAQTYXQKFFNPIJG-IAQYHMDHSA-N
MW307.82 g/mol
LogP3.59
Rot. Bonds2

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 102726568) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID102726568
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C16H22ClN3O/c17-14-10-12(7-8-13(14)16(18)19-21)20-9-3-5-11-4-1-2-6-15(11)20/h7-8,10-11,15,21H,1-6,9H2,(H2,18,19)/t11-,15-/m1/s1
InChIKeyAQTYXQKFFNPIJG-IAQYHMDHSA-N
XLogP3.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.59
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

2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004498
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
CID 102726748
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727707
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692
N'-hydroxy-2-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 81277575
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
2-chloro-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625693
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide (CID 102726568) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is AQTYXQKFFNPIJG-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-14-10-12(7-8-13(14)16(18)19-21)20-9-3-5-11-4-1-2-6-15(11)20/h7-8,10-11,15,21H,1-6,9H2,(H2,18,19)/t11-,15-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 307.82 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102726568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).