4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide

C13H18N2O5 — CID 39752649

IUPAC4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-20-12-6-5-10(9-11(12)15(17)18)13(16)14-7-4-8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyFZQAFOFIZKBOSB-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.76
Rot. Bonds8

About 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide

4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide (PubChem CID 39752649) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
PubChem CID39752649
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-20-12-6-5-10(9-11(12)15(17)18)13(16)14-7-4-8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyFZQAFOFIZKBOSB-UHFFFAOYSA-N
XLogP1.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide (CID 39752649) is 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide is CCOc1ccc(C(=O)NCCCOC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide?
The InChIKey is FZQAFOFIZKBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-20-12-6-5-10(9-11(12)15(17)18)13(16)14-7-4-8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide?
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 39752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).