N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide

C28H29N3O3 — CID 15990898

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3cc(C)cc(C)c3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H29N3O3/c1-18-13-19(2)15-21(14-18)30-27-17-23(22-7-5-6-8-24(22)31-27)28(32)29-12-11-20-9-10-25(33-3)26(16-20)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyKKDYBKWXWGJSHC-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.58
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide (PubChem CID 15990898) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
PubChem CID15990898
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Nc3cc(C)cc(C)c3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H29N3O3/c1-18-13-19(2)15-21(14-18)30-27-17-23(22-7-5-6-8-24(22)31-27)28(32)29-12-11-20-9-10-25(33-3)26(16-20)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyKKDYBKWXWGJSHC-UHFFFAOYSA-N
XLogP5.58
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide (CID 15990898) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide is COc1ccc(CCNC(=O)c2cc(Nc3cc(C)cc(C)c3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The InChIKey is KKDYBKWXWGJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-13-19(2)15-21(14-18)30-27-17-23(22-7-5-6-8-24(22)31-27)28(32)29-12-11-20-9-10-25(33-3)26(16-20)34-4/h5-10,13-17H,11-12H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).