4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide

C21H18N4O5 — CID 1150812

IUPAC4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H18N4O5/c26-20(14-30-19-9-7-18(8-10-19)25(28)29)24-17-5-3-16(4-6-17)21(27)23-13-15-2-1-11-22-12-15/h1-12H,13-14H2,(H,23,27)(H,24,26)
InChIKeyQARLWIPZKUPOPJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.94
Rot. Bonds8

About 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide

4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1150812) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1150812
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H18N4O5/c26-20(14-30-19-9-7-18(8-10-19)25(28)29)24-17-5-3-16(4-6-17)21(27)23-13-15-2-1-11-22-12-15/h1-12H,13-14H2,(H,23,27)(H,24,26)
InChIKeyQARLWIPZKUPOPJ-UHFFFAOYSA-N
XLogP2.94
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.94
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 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 1150812) is 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is QARLWIPZKUPOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-20(14-30-19-9-7-18(8-10-19)25(28)29)24-17-5-3-16(4-6-17)21(27)23-13-15-2-1-11-22-12-15/h1-12H,13-14H2,(H,23,27)(H,24,26).
What are the key properties of 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 406.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitrophenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1150812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).