4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide

C20H28N2O6 — CID 56975085

IUPAC4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
SMILESCC(=O)c1c(OCCCC(=O)N(CCO)C2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O6/c1-15(24)20-17(22(26)27)9-5-10-18(20)28-14-6-11-19(25)21(12-13-23)16-7-3-2-4-8-16/h5,9-10,16,23H,2-4,6-8,11-14H2,1H3
InChIKeyNLVHZGCVPUQNKT-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.11
Rot. Bonds10

About 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide

4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide (PubChem CID 56975085) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound Name4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
PubChem CID56975085
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
SMILESCC(=O)c1c(OCCCC(=O)N(CCO)C2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O6/c1-15(24)20-17(22(26)27)9-5-10-18(20)28-14-6-11-19(25)21(12-13-23)16-7-3-2-4-8-16/h5,9-10,16,23H,2-4,6-8,11-14H2,1H3
InChIKeyNLVHZGCVPUQNKT-UHFFFAOYSA-N
XLogP3.11
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
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'}

Analyze 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide?
The IUPAC name of 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide (CID 56975085) is 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide is CC(=O)c1c(OCCCC(=O)N(CCO)C2CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide?
The InChIKey is NLVHZGCVPUQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-15(24)20-17(22(26)27)9-5-10-18(20)28-14-6-11-19(25)21(12-13-23)16-7-3-2-4-8-16/h5,9-10,16,23H,2-4,6-8,11-14H2,1H3.
What are the key properties of 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide?
4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide has a molecular weight of 392.45 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 56975085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).