4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

C14H20ClN3O4 — CID 119512043

IUPAC4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-2-21-13-6-5-10(8-12(13)17(19)20)14(18)16-9-11-4-3-7-15-11;/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18);1H
InChIKeyIRIFYKFVQKAXDP-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.90
Rot. Bonds6

About 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride

4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119512043) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
PubChem CID119512043
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-2-21-13-6-5-10(8-12(13)17(19)20)14(18)16-9-11-4-3-7-15-11;/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18);1H
InChIKeyIRIFYKFVQKAXDP-UHFFFAOYSA-N
XLogP1.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.90
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

3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
4-ethoxy-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120577814
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
3-ethoxy-4-(2-phenoxyethoxy)-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514257
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
3-ethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513246
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
4-methoxy-N-(morpholin-3-ylmethyl)-3-nitrobenzamide
CID 103548627

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (CID 119512043) is 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is CCOc1ccc(C(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is IRIFYKFVQKAXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-2-21-13-6-5-10(8-12(13)17(19)20)14(18)16-9-11-4-3-7-15-11;/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,16,18);1H.
What are the key properties of 4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.90, 6 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-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 119512043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).