4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C16H25N3O5 — CID 4785455

IUPAC4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C16H25N3O5/c1-3-23-15-11-13(14(19(20)21)12-16(15)24-4-2)17-5-6-18-7-9-22-10-8-18/h11-12,17H,3-10H2,1-2H3
InChIKeyWJHLCJZOILGIQY-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.14
Rot. Bonds9

About 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline

4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 4785455) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID4785455
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C16H25N3O5/c1-3-23-15-11-13(14(19(20)21)12-16(15)24-4-2)17-5-6-18-7-9-22-10-8-18/h11-12,17H,3-10H2,1-2H3
InChIKeyWJHLCJZOILGIQY-UHFFFAOYSA-N
XLogP2.14
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 4785455) is 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline is CCOc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is WJHLCJZOILGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-3-23-15-11-13(14(19(20)21)12-16(15)24-4-2)17-5-6-18-7-9-22-10-8-18/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 339.39 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 4785455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).