ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine

C26H38N4O4 — CID 144895584

IUPACethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine
SMILESCC.CNC(=O)COc1ccc([N+](=O)[O-])c2c1NCCC2.c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C12H15N3O4.C12H17N.C2H6/c1-13-11(16)7-19-10-5-4-9(15(17)18)8-3-2-6-14-12(8)10;1-2-6-12(7-3-1)8-11-13-9-4-5-10-13;1-2/h4-5,14H,2-3,6-7H2,1H3,(H,13,16);1-3,6-7H,4-5,8-11H2;1-2H3
InChIKeyMMKYIIBYFKMGTH-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.43
Rot. Bonds7

About ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine

ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine (PubChem CID 144895584) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine.

Molecular Properties

Compound Nameethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine
PubChem CID144895584
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Nameethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine
SMILESCC.CNC(=O)COc1ccc([N+](=O)[O-])c2c1NCCC2.c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C12H15N3O4.C12H17N.C2H6/c1-13-11(16)7-19-10-5-4-9(15(17)18)8-3-2-6-14-12(8)10;1-2-6-12(7-3-1)8-11-13-9-4-5-10-13;1-2/h4-5,14H,2-3,6-7H2,1H3,(H,13,16);1-3,6-7H,4-5,8-11H2;1-2H3
InChIKeyMMKYIIBYFKMGTH-UHFFFAOYSA-N
XLogP4.43
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine?
The IUPAC name of ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine (CID 144895584) is ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine.
What is the SMILES notation for ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine?
The canonical SMILES for ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine is CC.CNC(=O)COc1ccc([N+](=O)[O-])c2c1NCCC2.c1ccc(CCN2CCCC2)cc1.
What is the InChIKey of ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine?
The InChIKey is MMKYIIBYFKMGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4.C12H17N.C2H6/c1-13-11(16)7-19-10-5-4-9(15(17)18)8-3-2-6-14-12(8)10;1-2-6-12(7-3-1)8-11-13-9-4-5-10-13;1-2/h4-5,14H,2-3,6-7H2,1H3,(H,13,16);1-3,6-7H,4-5,8-11H2;1-2H3.
What are the key properties of ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine?
ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine has a molecular weight of 470.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[(5-nitro-1,2,3,4-tetrahydroquinolin-8-yl)oxy]acetamide;1-(2-phenylethyl)pyrrolidine is sourced from PubChem (CID 144895584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).