N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine

C22H26ClN3 — CID 162087932

IUPACN-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine
SMILESCN1CCCCC2(Cc3ccccc3N/C2=N\Cc2cccc(Cl)c2)C1
InChIInChI=1S/C22H26ClN3/c1-26-12-5-4-11-22(16-26)14-18-8-2-3-10-20(18)25-21(22)24-15-17-7-6-9-19(23)13-17/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,24,25)
InChIKeyZDFGEWKUKUJEET-UHFFFAOYSA-N
MW367.92 g/mol
LogP5.01
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine

N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine (PubChem CID 162087932) has the molecular formula C22H26ClN3 and a molecular weight of 367.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine
PubChem CID162087932
Molecular FormulaC22H26ClN3
Molecular Weight367.92 g/mol
Exact Mass367.18
IUPAC NameN-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine
SMILESCN1CCCCC2(Cc3ccccc3N/C2=N\Cc2cccc(Cl)c2)C1
InChIInChI=1S/C22H26ClN3/c1-26-12-5-4-11-22(16-26)14-18-8-2-3-10-20(18)25-21(22)24-15-17-7-6-9-19(23)13-17/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,24,25)
InChIKeyZDFGEWKUKUJEET-UHFFFAOYSA-N
XLogP5.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine (CID 162087932) is N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine is CN1CCCCC2(Cc3ccccc3N/C2=N\Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine?
The InChIKey is ZDFGEWKUKUJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3/c1-26-12-5-4-11-22(16-26)14-18-8-2-3-10-20(18)25-21(22)24-15-17-7-6-9-19(23)13-17/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine?
N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine has a molecular weight of 367.92 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine is sourced from PubChem (CID 162087932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).