2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine

C22H27ClN4O — CID 137105509

IUPAC2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine
SMILESNCCOC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O/c23-17-5-3-4-16(14-17)15-25-21-22(10-8-18(9-11-22)28-13-12-24)27-20-7-2-1-6-19(20)26-21/h1-7,14,18,27H,8-13,15,24H2,(H,25,26)
InChIKeyOBTHOFSATIIANR-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.43
Rot. Bonds5

About 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine

2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine (PubChem CID 137105509) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine
PubChem CID137105509
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine
SMILESNCCOC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O/c23-17-5-3-4-16(14-17)15-25-21-22(10-8-18(9-11-22)28-13-12-24)27-20-7-2-1-6-19(20)26-21/h1-7,14,18,27H,8-13,15,24H2,(H,25,26)
InChIKeyOBTHOFSATIIANR-UHFFFAOYSA-N
XLogP4.43
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxy-N,N-dimethylethanamine
CID 137060983
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]oxyethanamine
CID 153160658
1-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
CID 137105381
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
CID 137099323
CID 137099323
3-benzyliminospiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-amine;ethane
CID 145079364
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[(3-phenoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104951
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105136
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine?
The IUPAC name of 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine (CID 137105509) is 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine is NCCOC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine?
The InChIKey is OBTHOFSATIIANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-17-5-3-4-16(14-17)15-25-21-22(10-8-18(9-11-22)28-13-12-24)27-20-7-2-1-6-19(20)26-21/h1-7,14,18,27H,8-13,15,24H2,(H,25,26).
What are the key properties of 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine?
2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine has a molecular weight of 398.94 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-cyclohexane]-1'-yl]oxyethanamine is sourced from PubChem (CID 137105509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).