4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide

C16H17N3O4 — CID 2957272

IUPAC4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)16(20)18-11-10-17-14-4-2-3-5-15(14)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyYTYYWLRBASYDHG-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.45
Rot. Bonds7

About 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide

4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 2957272) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID2957272
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)16(20)18-11-10-17-14-4-2-3-5-15(14)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyYTYYWLRBASYDHG-UHFFFAOYSA-N
XLogP2.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide (CID 2957272) is 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide is COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is YTYYWLRBASYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-23-13-8-6-12(7-9-13)16(20)18-11-10-17-14-4-2-3-5-15(14)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20).
What are the key properties of 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide?
4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 315.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2957272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).