6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H23N3O3 — CID 166365880

IUPAC6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)Nc1cc([N+](=O)[O-])ccc1CC)C2
InChIInChI=1S/C20H23N3O3/c1-3-14-5-6-17-13-22(10-9-16(17)11-14)20(24)21-19-12-18(23(25)26)8-7-15(19)4-2/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,24)
InChIKeyUVGHPUJJGIAZSE-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.31
Rot. Bonds4

About 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 166365880) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID166365880
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)Nc1cc([N+](=O)[O-])ccc1CC)C2
InChIInChI=1S/C20H23N3O3/c1-3-14-5-6-17-13-22(10-9-16(17)11-14)20(24)21-19-12-18(23(25)26)8-7-15(19)4-2/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,24)
InChIKeyUVGHPUJJGIAZSE-UHFFFAOYSA-N
XLogP4.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 166365880) is 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1ccc2c(c1)CCN(C(=O)Nc1cc([N+](=O)[O-])ccc1CC)C2.
What is the InChIKey of 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UVGHPUJJGIAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-14-5-6-17-13-22(10-9-16(17)11-14)20(24)21-19-12-18(23(25)26)8-7-15(19)4-2/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,24).
What are the key properties of 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(2-ethyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 166365880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).