5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide

C24H23N3O6 — CID 3715537

IUPAC5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccccc1)c1cc(C(=O)NCCOc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O6/c28-23(25-11-13-32-21-7-3-1-4-8-21)18-15-19(17-20(16-18)27(30)31)24(29)26-12-14-33-22-9-5-2-6-10-22/h1-10,15-17H,11-14H2,(H,25,28)(H,26,29)
InChIKeyMSICLLJJNBVACS-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.21
Rot. Bonds11

About 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide

5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 3715537) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide
PubChem CID3715537
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccccc1)c1cc(C(=O)NCCOc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O6/c28-23(25-11-13-32-21-7-3-1-4-8-21)18-15-19(17-20(16-18)27(30)31)24(29)26-12-14-33-22-9-5-2-6-10-22/h1-10,15-17H,11-14H2,(H,25,28)(H,26,29)
InChIKeyMSICLLJJNBVACS-UHFFFAOYSA-N
XLogP3.21
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide (CID 3715537) is 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide is O=C(NCCOc1ccccc1)c1cc(C(=O)NCCOc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The InChIKey is MSICLLJJNBVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-23(25-11-13-32-21-7-3-1-4-8-21)18-15-19(17-20(16-18)27(30)31)24(29)26-12-14-33-22-9-5-2-6-10-22/h1-10,15-17H,11-14H2,(H,25,28)(H,26,29).
What are the key properties of 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide?
5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 449.46 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N,3-N-bis(2-phenoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 3715537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).