3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid

C14H18N2O6 — CID 119191364

IUPAC3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
SMILESCCOc1ccc(C(=O)N(CC)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-3-15(8-7-13(17)18)14(19)10-5-6-12(22-4-2)11(9-10)16(20)21/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyXBFMMHKQBAJWCA-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.93
Rot. Bonds8

About 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid

3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid (PubChem CID 119191364) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
PubChem CID119191364
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
SMILESCCOc1ccc(C(=O)N(CC)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c1-3-15(8-7-13(17)18)14(19)10-5-6-12(22-4-2)11(9-10)16(20)21/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyXBFMMHKQBAJWCA-UHFFFAOYSA-N
XLogP1.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
4-ethoxy-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 46554944
N-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid (CID 119191364) is 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid is CCOc1ccc(C(=O)N(CC)CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid?
The InChIKey is XBFMMHKQBAJWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-15(8-7-13(17)18)14(19)10-5-6-12(22-4-2)11(9-10)16(20)21/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid?
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 119191364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).