4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide

C14H21N3O5 — CID 119506030

IUPAC4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCCNCCNC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5/c1-4-15-6-7-16-14(18)10-8-12(21-3)13(22-5-2)9-11(10)17(19)20/h8-9,15H,4-7H2,1-3H3,(H,16,18)
InChIKeyBXJDWEOTAGQJQR-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.34
Rot. Bonds9

About 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide

4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 119506030) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
PubChem CID119506030
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCCNCCNC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5/c1-4-15-6-7-16-14(18)10-8-12(21-3)13(22-5-2)9-11(10)17(19)20/h8-9,15H,4-7H2,1-3H3,(H,16,18)
InChIKeyBXJDWEOTAGQJQR-UHFFFAOYSA-N
XLogP1.34
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide (CID 119506030) is 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide is CCNCCNC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is BXJDWEOTAGQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-4-15-6-7-16-14(18)10-8-12(21-3)13(22-5-2)9-11(10)17(19)20/h8-9,15H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 311.34 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 119506030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).