3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide

C21H23ClN4O — CID 137105165

IUPAC3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C21H23ClN4O/c22-16-6-4-5-14(11-16)13-24-20-21(9-2-1-3-10-21)26-17-8-7-15(19(23)27)12-18(17)25-20/h4-8,11-12,26H,1-3,9-10,13H2,(H2,23,27)(H,24,25)
InChIKeyFTGOISBRJRJAIG-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.58
Rot. Bonds3

About 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide (PubChem CID 137105165) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
PubChem CID137105165
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C21H23ClN4O/c22-16-6-4-5-14(11-16)13-24-20-21(9-2-1-3-10-21)26-17-8-7-15(19(23)27)12-18(17)25-20/h4-8,11-12,26H,1-3,9-10,13H2,(H2,23,27)(H,24,25)
InChIKeyFTGOISBRJRJAIG-UHFFFAOYSA-N
XLogP4.58
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide
CID 137105335
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol
CID 137121353
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 137104906
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
CID 137105388
CID 137099323
CID 137099323
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
CID 137104901

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide?
The IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide (CID 137105165) is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide is NC(=O)c1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2.
What is the InChIKey of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide?
The InChIKey is FTGOISBRJRJAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-16-6-4-5-14(11-16)13-24-20-21(9-2-1-3-10-21)26-17-8-7-15(19(23)27)12-18(17)25-20/h4-8,11-12,26H,1-3,9-10,13H2,(H2,23,27)(H,24,25).
What are the key properties of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide?
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide has a molecular weight of 382.90 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide is sourced from PubChem (CID 137105165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).