4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid

C19H16ClN3O2 — CID 162658929

IUPAC4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H16ClN3O2/c20-15-5-6-16-17(7-8-22-18(16)11-15)23-10-9-21-12-13-1-3-14(4-2-13)19(24)25/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)/b21-12+
InChIKeyDURLXRLEKXYNIA-CIAFOILYSA-N
MW353.81 g/mol
LogP4.12
Rot. Bonds6

About 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid

4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid (PubChem CID 162658929) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid
PubChem CID162658929
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H16ClN3O2/c20-15-5-6-16-17(7-8-22-18(16)11-15)23-10-9-21-12-13-1-3-14(4-2-13)19(24)25/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)/b21-12+
InChIKeyDURLXRLEKXYNIA-CIAFOILYSA-N
XLogP4.12
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid?
The IUPAC name of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid (CID 162658929) is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid?
The canonical SMILES for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid?
The InChIKey is DURLXRLEKXYNIA-CIAFOILYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-15-5-6-16-17(7-8-22-18(16)11-15)23-10-9-21-12-13-1-3-14(4-2-13)19(24)25/h1-8,11-12H,9-10H2,(H,22,23)(H,24,25)/b21-12+.
What are the key properties of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid?
4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid has a molecular weight of 353.81 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzoic acid is sourced from PubChem (CID 162658929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).