2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

C20H23N3O5 — CID 86868141

IUPAC2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCCOc1ccc2c(c1)CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC2
InChIInChI=1S/C20H23N3O5/c1-3-28-17-6-4-14-8-9-22(12-15(14)10-17)13-20(24)21-18-7-5-16(23(25)26)11-19(18)27-2/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,21,24)
InChIKeyPOTBRGWQDZXMRG-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.00
Rot. Bonds7

About 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 86868141) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID86868141
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCCOc1ccc2c(c1)CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC2
InChIInChI=1S/C20H23N3O5/c1-3-28-17-6-4-14-8-9-22(12-15(14)10-17)13-20(24)21-18-7-5-16(23(25)26)11-19(18)27-2/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,21,24)
InChIKeyPOTBRGWQDZXMRG-UHFFFAOYSA-N
XLogP3.00
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-5-nitrobenzamide
CID 2944672
2-(4-ethoxyanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 134008031
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
2-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 27204439
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8900035
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3223449
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 86868141) is 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is CCOc1ccc2c(c1)CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC2.
What is the InChIKey of 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is POTBRGWQDZXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-28-17-6-4-14-8-9-22(12-15(14)10-17)13-20(24)21-18-7-5-16(23(25)26)11-19(18)27-2/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 385.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 86868141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).