N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide

C28H28N2O3 — CID 3634527

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC
InChIInChI=1S/C28H28N2O3/c1-19-10-12-24-22(16-19)23(18-25(29-24)21-8-6-5-7-9-21)28(31)30(2)15-14-20-11-13-26(32-3)27(17-20)33-4/h5-13,16-18H,14-15H2,1-4H3
InChIKeyYXBYJXGKMMJOCO-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.54
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide (PubChem CID 3634527) 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,6-dimethyl-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide
PubChem CID3634527
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC
InChIInChI=1S/C28H28N2O3/c1-19-10-12-24-22(16-19)23(18-25(29-24)21-8-6-5-7-9-21)28(31)30(2)15-14-20-11-13-26(32-3)27(17-20)33-4/h5-13,16-18H,14-15H2,1-4H3
InChIKeyYXBYJXGKMMJOCO-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,6-dimethyl-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide (CID 3634527) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide is COc1ccc(CCN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide?
The InChIKey is YXBYJXGKMMJOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-10-12-24-22(16-19)23(18-25(29-24)21-8-6-5-7-9-21)28(31)30(2)15-14-20-11-13-26(32-3)27(17-20)33-4/h5-13,16-18H,14-15H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,6-dimethyl-2-phenylquinoline-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,6-dimethyl-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 3634527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).