4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

C14H20ClN3O5 — CID 119450881

IUPAC4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCNC2)cc1OC.Cl
InChIInChI=1S/C14H19N3O5.ClH/c1-3-22-13-7-11(17(19)20)10(6-12(13)21-2)14(18)16-9-4-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H
InChIKeyWFIMIUNJGOEYBG-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.52
Rot. Bonds6

About 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119450881) has the molecular formula C14H20ClN3O5 and a molecular weight of 345.78 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119450881
Molecular FormulaC14H20ClN3O5
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCNC2)cc1OC.Cl
InChIInChI=1S/C14H19N3O5.ClH/c1-3-22-13-7-11(17(19)20)10(6-12(13)21-2)14(18)16-9-4-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H
InChIKeyWFIMIUNJGOEYBG-UHFFFAOYSA-N
XLogP1.52
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535264
N-(4-aminocyclohexyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 119476234
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119450881) is 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is CCOc1cc([N+](=O)[O-])c(C(=O)NC2CCNC2)cc1OC.Cl.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is WFIMIUNJGOEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5.ClH/c1-3-22-13-7-11(17(19)20)10(6-12(13)21-2)14(18)16-9-4-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H.
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 345.78 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119450881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).