methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate

C22H25N3O2 — CID 137248270

IUPACmethyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1C/N=C1\Nc2ccccc2NC12CCCCC2
InChIInChI=1S/C22H25N3O2/c1-27-20(26)17-10-4-3-9-16(17)15-23-21-22(13-7-2-8-14-22)25-19-12-6-5-11-18(19)24-21/h3-6,9-12,25H,2,7-8,13-15H2,1H3,(H,23,24)
InChIKeyORXMVCKTAKIFSW-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.61
Rot. Bonds3

About methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate

methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate (PubChem CID 137248270) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate
PubChem CID137248270
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1C/N=C1\Nc2ccccc2NC12CCCCC2
InChIInChI=1S/C22H25N3O2/c1-27-20(26)17-10-4-3-9-16(17)15-23-21-22(13-7-2-8-14-22)25-19-12-6-5-11-18(19)24-21/h3-6,9-12,25H,2,7-8,13-15H2,1H3,(H,23,24)
InChIKeyORXMVCKTAKIFSW-UHFFFAOYSA-N
XLogP4.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzamide
CID 137248268
N-[(2-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104770
N-(pyridazin-4-ylmethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105530
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
N-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,3'-piperidine]-2-imine
CID 136666775
N-[(4-methoxyphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
CID 135891231
N-[(2,3-dimethylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105092
N-[(2-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104740
N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105195
N-methyl-4-[(spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-ylideneamino)methyl]aniline
CID 137104942
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
CID 137105165
(3,5-dimethoxyphenyl)-[(2R)-3-(2-methoxyethylimino)spiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]methanone
CID 136872678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate?
The IUPAC name of methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate (CID 137248270) is methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate is COC(=O)c1ccccc1C/N=C1\Nc2ccccc2NC12CCCCC2.
What is the InChIKey of methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate?
The InChIKey is ORXMVCKTAKIFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-20(26)17-10-4-3-9-16(17)15-23-21-22(13-7-2-8-14-22)25-19-12-6-5-11-18(19)24-21/h3-6,9-12,25H,2,7-8,13-15H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate?
methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate is sourced from PubChem (CID 137248270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).