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

C28H28N2O3 — CID 24819743

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H28N2O3/c1-19-9-12-21(13-10-19)25-18-23(22-7-5-6-8-24(22)29-25)28(31)30(2)16-15-20-11-14-26(32-3)27(17-20)33-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyTZZOITOSVBLTCO-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.54
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 24819743) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID24819743
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H28N2O3/c1-19-9-12-21(13-10-19)25-18-23(22-7-5-6-8-24(22)29-25)28(31)30(2)16-15-20-11-14-26(32-3)27(17-20)33-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyTZZOITOSVBLTCO-UHFFFAOYSA-N
XLogP5.54
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (CID 24819743) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is TZZOITOSVBLTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-9-12-21(13-10-19)25-18-23(22-7-5-6-8-24(22)29-25)28(31)30(2)16-15-20-11-14-26(32-3)27(17-20)33-4/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 24819743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).