N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide

C24H28ClN5O2 — CID 137105388

IUPACN-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C24H28ClN5O2/c1-15(31)27-19-9-10-20(28-16(2)32)22-21(19)29-23(24(30-22)11-4-3-5-12-24)26-14-17-7-6-8-18(25)13-17/h6-10,13,30H,3-5,11-12,14H2,1-2H3,(H,26,29)(H,27,31)(H,28,32)
InChIKeyWXEGTWSLDDSKIY-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.40
Rot. Bonds4

About N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide

N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide (PubChem CID 137105388) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide.

Molecular Properties

Compound NameN-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
PubChem CID137105388
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C24H28ClN5O2/c1-15(31)27-19-9-10-20(28-16(2)32)22-21(19)29-23(24(30-22)11-4-3-5-12-24)26-14-17-7-6-8-18(25)13-17/h6-10,13,30H,3-5,11-12,14H2,1-2H3,(H,26,29)(H,27,31)(H,28,32)
InChIKeyWXEGTWSLDDSKIY-UHFFFAOYSA-N
XLogP5.40
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137105329
N-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137104943
N-[3-[(3-methylphenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
CID 145079203
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
CID 137105165
amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol
CID 137121353
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
N-benzyl-5,7-dichlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104775
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494

Frequently Asked Questions

What is the IUPAC name of N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide?
The IUPAC name of N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide (CID 137105388) is N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide.
What is the SMILES notation for N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide?
The canonical SMILES for N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide is CC(=O)Nc1ccc(NC(C)=O)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2.
What is the InChIKey of N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide?
The InChIKey is WXEGTWSLDDSKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-15(31)27-19-9-10-20(28-16(2)32)22-21(19)29-23(24(30-22)11-4-3-5-12-24)26-14-17-7-6-8-18(25)13-17/h6-10,13,30H,3-5,11-12,14H2,1-2H3,(H,26,29)(H,27,31)(H,28,32).
What are the key properties of N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide?
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide has a molecular weight of 453.97 g/mol, XLogP of 5.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide is sourced from PubChem (CID 137105388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).