N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide

C21H21N3O4 — CID 108506300

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2cccc3cccnc23)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-17-9-8-14(13-18(17)28-2)10-12-23-20(25)21(26)24-16-7-3-5-15-6-4-11-22-19(15)16/h3-9,11,13H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJWDVSXQMIOVAOE-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide (PubChem CID 108506300) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide
PubChem CID108506300
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2cccc3cccnc23)cc1OC
InChIInChI=1S/C21H21N3O4/c1-27-17-9-8-14(13-18(17)28-2)10-12-23-20(25)21(26)24-16-7-3-5-15-6-4-11-22-19(15)16/h3-9,11,13H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJWDVSXQMIOVAOE-UHFFFAOYSA-N
XLogP2.55
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
N'-(2-carbamoylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506282
N-[2-(3-methoxyphenyl)ethyl]-N'-quinolin-8-ylpropanediamide
CID 108948737
N'-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2274190
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
N-quinolin-8-yl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 26123575
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
3-ethoxy-4-methoxy-N-quinolin-8-ylbenzamide
CID 26123353
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide (CID 108506300) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide is COc1ccc(CCNC(=O)C(=O)Nc2cccc3cccnc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide?
The InChIKey is JWDVSXQMIOVAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-17-9-8-14(13-18(17)28-2)10-12-23-20(25)21(26)24-16-7-3-5-15-6-4-11-22-19(15)16/h3-9,11,13H,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-quinolin-8-yloxamide has a molecular weight of 379.42 g/mol, XLogP of 2.55, 6 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]-N'-quinolin-8-yloxamide is sourced from PubChem (CID 108506300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).