4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide

C15H21N3O4 — CID 120555572

IUPAC4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-3-22-14-5-4-11(8-13(14)18(20)21)15(19)17-12-6-7-16-9-10(12)2/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyWXHCBAXOWIMNLE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.72
Rot. Bonds5

About 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide

4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 120555572) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID120555572
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC2CCNCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-3-22-14-5-4-11(8-13(14)18(20)21)15(19)17-12-6-7-16-9-10(12)2/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyWXHCBAXOWIMNLE-UHFFFAOYSA-N
XLogP1.72
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

4-ethoxy-3-methoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120556500
4-ethoxy-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120577814
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide
CID 98182397
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388576
4-(cyclopropylmethoxy)-N-(3-methylpiperidin-4-yl)benzamide
CID 120556355
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide (CID 120555572) is 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide is CCOc1ccc(C(=O)NC2CCNCC2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is WXHCBAXOWIMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-22-14-5-4-11(8-13(14)18(20)21)15(19)17-12-6-7-16-9-10(12)2/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide?
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 120555572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).