N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide

C25H20ClN3O3 — CID 6873344

IUPACN-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H20ClN3O3/c1-31-18-10-11-24(32-2)21(13-18)23-14-20(19-8-3-4-9-22(19)28-23)25(30)29-27-15-16-6-5-7-17(26)12-16/h3-15H,1-2H3,(H,29,30)/b27-15+
InChIKeyAYGUWHNOMPRQQB-JFLMPSFJSA-N
MW445.91 g/mol
LogP5.34
Rot. Bonds6

About N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 6873344) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID6873344
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC NameN-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)c3ccccc3n2)c1
InChIInChI=1S/C25H20ClN3O3/c1-31-18-10-11-24(32-2)21(13-18)23-14-20(19-8-3-4-9-22(19)28-23)25(30)29-27-15-16-6-5-7-17(26)12-16/h3-15H,1-2H3,(H,29,30)/b27-15+
InChIKeyAYGUWHNOMPRQQB-JFLMPSFJSA-N
XLogP5.34
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide (CID 6873344) is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cccc(Cl)c3)c3ccccc3n2)c1.
What is the InChIKey of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is AYGUWHNOMPRQQB-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-31-18-10-11-24(32-2)21(13-18)23-14-20(19-8-3-4-9-22(19)28-23)25(30)29-27-15-16-6-5-7-17(26)12-16/h3-15H,1-2H3,(H,29,30)/b27-15+.
What are the key properties of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide?
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 6873344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).