4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide

C15H21N3O4 — CID 119535571

IUPAC4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESCCOc1ccc(C(=O)NCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-2-22-14-4-3-12(9-13(14)18(20)21)15(19)17-8-6-11-5-7-16-10-11/h3-4,9,11,16H,2,5-8,10H2,1H3,(H,17,19)
InChIKeySGRUFDZQSKLLFW-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.72
Rot. Bonds7

About 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide

4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide (PubChem CID 119535571) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
PubChem CID119535571
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESCCOc1ccc(C(=O)NCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-2-22-14-4-3-12(9-13(14)18(20)21)15(19)17-8-6-11-5-7-16-10-11/h3-4,9,11,16H,2,5-8,10H2,1H3,(H,17,19)
InChIKeySGRUFDZQSKLLFW-UHFFFAOYSA-N
XLogP1.72
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.72
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

N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
4-(cyclopropylamino)-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534894
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
3-methoxy-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624894
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
3-methoxy-4-prop-2-enoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537216
3-(difluoromethoxy)-4-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534962
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
3,4-dimethoxy-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557335

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The IUPAC name of 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide (CID 119535571) is 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide.
What is the SMILES notation for 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The canonical SMILES for 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide is CCOc1ccc(C(=O)NCCC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
The InChIKey is SGRUFDZQSKLLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-2-22-14-4-3-12(9-13(14)18(20)21)15(19)17-8-6-11-5-7-16-10-11/h3-4,9,11,16H,2,5-8,10H2,1H3,(H,17,19).
What are the key properties of 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide?
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide has a molecular weight of 307.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide is sourced from PubChem (CID 119535571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).