3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide

C21H24N2O5 — CID 108953427

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CC(=O)N2CCCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-11-15(12-18(27-2)21(17)28-3)22-19(24)13-20(25)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3,(H,22,24)
InChIKeyLSGGCJOFPHBWGL-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.02
Rot. Bonds6

About 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide

3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 108953427) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID108953427
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CC(=O)N2CCCc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-11-15(12-18(27-2)21(17)28-3)22-19(24)13-20(25)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3,(H,22,24)
InChIKeyLSGGCJOFPHBWGL-UHFFFAOYSA-N
XLogP3.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51160617
N-(3-acetamidophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 108953400
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 113217131
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(4-propan-2-yloxyphenyl)propanamide
CID 108953391
N-[4-(diethylamino)phenyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 108953408
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 54813893
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]ethanone
CID 119106846
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-methoxy-5-methylanilino)propan-1-one
CID 47877423

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide (CID 108953427) is 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CC(=O)N2CCCc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is LSGGCJOFPHBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-17-11-15(12-18(27-2)21(17)28-3)22-19(24)13-20(25)23-10-6-8-14-7-4-5-9-16(14)23/h4-5,7,9,11-12H,6,8,10,13H2,1-3H3,(H,22,24).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide?
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 384.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 108953427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).