N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide

C20H23N3O5 — CID 84549843

IUPACN-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCCc1ccc(NC(C)=O)cc1NC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-3-15-10-11-16(21-14(2)24)13-17(15)22-20(25)9-6-12-28-19-8-5-4-7-18(19)23(26)27/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMORGVKUFAWNCMV-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.91
Rot. Bonds9

About N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide

N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84549843) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84549843
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCCc1ccc(NC(C)=O)cc1NC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-3-15-10-11-16(21-14(2)24)13-17(15)22-20(25)9-6-12-28-19-8-5-4-7-18(19)23(26)27/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyMORGVKUFAWNCMV-UHFFFAOYSA-N
XLogP3.91
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.91
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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Related Compounds

N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-(5-acetamido-2-fluorophenyl)-4-(2-ethoxyphenoxy)butanamide
CID 55552164
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(4-methyl-2-nitrophenyl)-4-(2-methylphenoxy)butanamide
CID 19173344
N-(3,4-dipropoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7924135
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide (CID 84549843) is N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide is CCc1ccc(NC(C)=O)cc1NC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is MORGVKUFAWNCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-15-10-11-16(21-14(2)24)13-17(15)22-20(25)9-6-12-28-19-8-5-4-7-18(19)23(26)27/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide?
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 385.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84549843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).