N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide

C25H20Cl2N2O3 — CID 1221876

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H20Cl2N2O3/c1-31-23-10-8-16(12-24(23)32-2)22-13-18(17-5-3-4-6-21(17)29-22)25(30)28-14-15-7-9-19(26)20(27)11-15/h3-13H,14H2,1-2H3,(H,28,30)
InChIKeyOIJHAOCTGJJJCI-UHFFFAOYSA-N
MW467.35 g/mol
LogP6.16
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide

N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 1221876) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID1221876
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H20Cl2N2O3/c1-31-23-10-8-16(12-24(23)32-2)22-13-18(17-5-3-4-6-21(17)29-22)25(30)28-14-15-7-9-19(26)20(27)11-15/h3-13H,14H2,1-2H3,(H,28,30)
InChIKeyOIJHAOCTGJJJCI-UHFFFAOYSA-N
XLogP6.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 1221876) is N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is OIJHAOCTGJJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-31-23-10-8-16(12-24(23)32-2)22-13-18(17-5-3-4-6-21(17)29-22)25(30)28-14-15-7-9-19(26)20(27)11-15/h3-13H,14H2,1-2H3,(H,28,30).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 467.35 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1221876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).