2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide

C18H18N4O6 — CID 139117506

IUPAC2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide
SMILESCC(=O)N(CC(=O)N(CC(N)=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6/c1-12(23)20(14-7-8-16(24)15(9-14)22(27)28)11-18(26)21(10-17(19)25)13-5-3-2-4-6-13/h2-9,24H,10-11H2,1H3,(H2,19,25)
InChIKeyHPPLXFCEMRVOAT-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.17
Rot. Bonds7

About 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide

2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide (PubChem CID 139117506) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide.

Molecular Properties

Compound Name2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide
PubChem CID139117506
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide
SMILESCC(=O)N(CC(=O)N(CC(N)=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6/c1-12(23)20(14-7-8-16(24)15(9-14)22(27)28)11-18(26)21(10-17(19)25)13-5-3-2-4-6-13/h2-9,24H,10-11H2,1H3,(H2,19,25)
InChIKeyHPPLXFCEMRVOAT-UHFFFAOYSA-N
XLogP1.17
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.17
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 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide?
The IUPAC name of 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide (CID 139117506) is 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide.
What is the SMILES notation for 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide?
The canonical SMILES for 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide is CC(=O)N(CC(=O)N(CC(N)=O)c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide?
The InChIKey is HPPLXFCEMRVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-12(23)20(14-7-8-16(24)15(9-14)22(27)28)11-18(26)21(10-17(19)25)13-5-3-2-4-6-13/h2-9,24H,10-11H2,1H3,(H2,19,25).
What are the key properties of 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide?
2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide has a molecular weight of 386.36 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(N-acetyl-4-hydroxy-3-nitroanilino)acetyl]anilino)acetamide is sourced from PubChem (CID 139117506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).