N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane

C22H29ClN4 — CID 145079494

IUPACN-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
SMILESCC.Clc1cccc(C/N=C2\Nc3ccccc3NC23CCCNCC3)c1
InChIInChI=1S/C20H23ClN4.C2H6/c21-16-6-3-5-15(13-16)14-23-19-20(9-4-11-22-12-10-20)25-18-8-2-1-7-17(18)24-19;1-2/h1-3,5-8,13,22,25H,4,9-12,14H2,(H,23,24);1-2H3
InChIKeyHQMJJEZCZMLSQY-UHFFFAOYSA-N
MW384.96 g/mol
LogP5.31
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane

N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane (PubChem CID 145079494) has the molecular formula C22H29ClN4 and a molecular weight of 384.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
PubChem CID145079494
Molecular FormulaC22H29ClN4
Molecular Weight384.96 g/mol
Exact Mass384.21
IUPAC NameN-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
SMILESCC.Clc1cccc(C/N=C2\Nc3ccccc3NC23CCCNCC3)c1
InChIInChI=1S/C20H23ClN4.C2H6/c21-16-6-3-5-15(13-16)14-23-19-20(9-4-11-22-12-10-20)25-18-8-2-1-7-17(18)24-19;1-2/h1-3,5-8,13,22,25H,4,9-12,14H2,(H,23,24);1-2H3
InChIKeyHQMJJEZCZMLSQY-UHFFFAOYSA-N
XLogP5.31
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.96
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane?
The IUPAC name of N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane (CID 145079494) is N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane?
The canonical SMILES for N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane is CC.Clc1cccc(C/N=C2\Nc3ccccc3NC23CCCNCC3)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane?
The InChIKey is HQMJJEZCZMLSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4.C2H6/c21-16-6-3-5-15(13-16)14-23-19-20(9-4-11-22-12-10-20)25-18-8-2-1-7-17(18)24-19;1-2/h1-3,5-8,13,22,25H,4,9-12,14H2,(H,23,24);1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane?
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane has a molecular weight of 384.96 g/mol, XLogP of 5.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane is sourced from PubChem (CID 145079494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).