N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide

C19H21N3O6 — CID 33476662

IUPACN-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide
SMILESCOCCNC(=O)c1ccccc1NCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H21N3O6/c1-26-7-6-20-19(23)16-4-2-3-5-17(16)21-10-13-8-15(22(24)25)9-14-11-27-12-28-18(13)14/h2-5,8-9,21H,6-7,10-12H2,1H3,(H,20,23)
InChIKeyCZNZTMIINRGWIR-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.45
Rot. Bonds8

About N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide

N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide (PubChem CID 33476662) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide
PubChem CID33476662
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide
SMILESCOCCNC(=O)c1ccccc1NCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H21N3O6/c1-26-7-6-20-19(23)16-4-2-3-5-17(16)21-10-13-8-15(22(24)25)9-14-11-27-12-28-18(13)14/h2-5,8-9,21H,6-7,10-12H2,1H3,(H,20,23)
InChIKeyCZNZTMIINRGWIR-UHFFFAOYSA-N
XLogP2.45
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide (CID 33476662) is N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide is COCCNC(=O)c1ccccc1NCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide?
The InChIKey is CZNZTMIINRGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-26-7-6-20-19(23)16-4-2-3-5-17(16)21-10-13-8-15(22(24)25)9-14-11-27-12-28-18(13)14/h2-5,8-9,21H,6-7,10-12H2,1H3,(H,20,23).
What are the key properties of N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide?
N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide has a molecular weight of 387.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylamino]benzamide is sourced from PubChem (CID 33476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).