N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide

C13H17N3O4 — CID 80724793

IUPACN-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
SMILESCCOc1cc(NCC(=O)NC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-2-20-12-6-10(5-11(7-12)16(18)19)14-8-13(17)15-9-3-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,15,17)
InChIKeyFRSIHWUPLLKLEH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.68
Rot. Bonds7

About N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide

N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide (PubChem CID 80724793) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
PubChem CID80724793
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
SMILESCCOc1cc(NCC(=O)NC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-2-20-12-6-10(5-11(7-12)16(18)19)14-8-13(17)15-9-3-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,15,17)
InChIKeyFRSIHWUPLLKLEH-UHFFFAOYSA-N
XLogP1.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-cyclopentyl-2-(4-ethoxyanilino)acetamide
CID 28569669
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide?
The IUPAC name of N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide (CID 80724793) is N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide.
What is the SMILES notation for N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide?
The canonical SMILES for N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide is CCOc1cc(NCC(=O)NC2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide?
The InChIKey is FRSIHWUPLLKLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-12-6-10(5-11(7-12)16(18)19)14-8-13(17)15-9-3-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,15,17).
What are the key properties of N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide?
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide is sourced from PubChem (CID 80724793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).