1-benzyl-7-chloro-N-hexylquinolin-4-imine

C22H25ClN2 — CID 10338126

IUPAC1-benzyl-7-chloro-N-hexylquinolin-4-imine
SMILESCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H25ClN2/c1-2-3-4-8-14-24-21-13-15-25(17-18-9-6-5-7-10-18)22-16-19(23)11-12-20(21)22/h5-7,9-13,15-16H,2-4,8,14,17H2,1H3/b24-21+
InChIKeyWIXOVCHGCCZODL-DARPEHSRSA-N
MW352.91 g/mol
LogP5.82
Rot. Bonds7

About 1-benzyl-7-chloro-N-hexylquinolin-4-imine

1-benzyl-7-chloro-N-hexylquinolin-4-imine (PubChem CID 10338126) has the molecular formula C22H25ClN2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-benzyl-7-chloro-N-hexylquinolin-4-imine.

Molecular Properties

Compound Name1-benzyl-7-chloro-N-hexylquinolin-4-imine
PubChem CID10338126
Molecular FormulaC22H25ClN2
Molecular Weight352.91 g/mol
Exact Mass352.17
IUPAC Name1-benzyl-7-chloro-N-hexylquinolin-4-imine
SMILESCCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C22H25ClN2/c1-2-3-4-8-14-24-21-13-15-25(17-18-9-6-5-7-10-18)22-16-19(23)11-12-20(21)22/h5-7,9-13,15-16H,2-4,8,14,17H2,1H3/b24-21+
InChIKeyWIXOVCHGCCZODL-DARPEHSRSA-N
XLogP5.82
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.91
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-N-hexylquinolin-4-imine?
The IUPAC name of 1-benzyl-7-chloro-N-hexylquinolin-4-imine (CID 10338126) is 1-benzyl-7-chloro-N-hexylquinolin-4-imine.
What is the SMILES notation for 1-benzyl-7-chloro-N-hexylquinolin-4-imine?
The canonical SMILES for 1-benzyl-7-chloro-N-hexylquinolin-4-imine is CCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of 1-benzyl-7-chloro-N-hexylquinolin-4-imine?
The InChIKey is WIXOVCHGCCZODL-DARPEHSRSA-N. The full InChI is InChI=1S/C22H25ClN2/c1-2-3-4-8-14-24-21-13-15-25(17-18-9-6-5-7-10-18)22-16-19(23)11-12-20(21)22/h5-7,9-13,15-16H,2-4,8,14,17H2,1H3/b24-21+.
What are the key properties of 1-benzyl-7-chloro-N-hexylquinolin-4-imine?
1-benzyl-7-chloro-N-hexylquinolin-4-imine has a molecular weight of 352.91 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-N-hexylquinolin-4-imine is sourced from PubChem (CID 10338126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).