N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

C22H24ClN3O — CID 137146247

IUPACN-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESC=CCc1cccc2c1NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H24ClN3O/c1-2-5-17-7-4-9-19-20(17)26-22(10-12-27-13-11-22)21(25-19)24-15-16-6-3-8-18(23)14-16/h2-4,6-9,14,26H,1,5,10-13,15H2,(H,24,25)
InChIKeyRRCBSRFTSHVKPH-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.05
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (PubChem CID 137146247) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
PubChem CID137146247
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC NameN-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESC=CCc1cccc2c1NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H24ClN3O/c1-2-5-17-7-4-9-19-20(17)26-22(10-12-27-13-11-22)21(25-19)24-15-16-6-3-8-18(23)14-16/h2-4,6-9,14,26H,1,5,10-13,15H2,(H,24,25)
InChIKeyRRCBSRFTSHVKPH-UHFFFAOYSA-N
XLogP5.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (CID 137146247) is N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is C=CCc1cccc2c1NC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The InChIKey is RRCBSRFTSHVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-2-5-17-7-4-9-19-20(17)26-22(10-12-27-13-11-22)21(25-19)24-15-16-6-3-8-18(23)14-16/h2-4,6-9,14,26H,1,5,10-13,15H2,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine has a molecular weight of 381.91 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is sourced from PubChem (CID 137146247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).