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

C20H20ClN5 — CID 137104901

IUPAC3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCNCC1)N2
InChIInChI=1S/C20H20ClN5/c21-16-3-1-2-15(10-16)13-24-19-20(6-8-23-9-7-20)26-17-5-4-14(12-22)11-18(17)25-19/h1-5,10-11,23,26H,6-9,13H2,(H,24,25)
InChIKeyJJNXHOWJSIGYIX-UHFFFAOYSA-N
MW365.87 g/mol
LogP3.77
Rot. Bonds2

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

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile (PubChem CID 137104901) has the molecular formula C20H20ClN5 and a molecular weight of 365.87 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
PubChem CID137104901
Molecular FormulaC20H20ClN5
Molecular Weight365.87 g/mol
Exact Mass365.14
IUPAC Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCNCC1)N2
InChIInChI=1S/C20H20ClN5/c21-16-3-1-2-15(10-16)13-24-19-20(6-8-23-9-7-20)26-17-5-4-14(12-22)11-18(17)25-19/h1-5,10-11,23,26H,6-9,13H2,(H,24,25)
InChIKeyJJNXHOWJSIGYIX-UHFFFAOYSA-N
XLogP3.77
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile (CID 137104901) is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile is N#Cc1ccc2c(c1)N/C(=N\Cc1cccc(Cl)c1)C1(CCNCC1)N2.
What is the InChIKey of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile?
The InChIKey is JJNXHOWJSIGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5/c21-16-3-1-2-15(10-16)13-24-19-20(6-8-23-9-7-20)26-17-5-4-14(12-22)11-18(17)25-19/h1-5,10-11,23,26H,6-9,13H2,(H,24,25).
What are the key properties of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile?
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile has a molecular weight of 365.87 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile is sourced from PubChem (CID 137104901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).