4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide

C14H18FN3O4 — CID 21240823

IUPAC4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O4/c15-11-2-3-12(13(10-11)18(20)21)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19)
InChIKeyKOQSGIJDWIVROH-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.19
Rot. Bonds6

About 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide

4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide (PubChem CID 21240823) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
PubChem CID21240823
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O4/c15-11-2-3-12(13(10-11)18(20)21)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19)
InChIKeyKOQSGIJDWIVROH-UHFFFAOYSA-N
XLogP1.19
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
CID 19092333
2,4-diamino-N-(3-morpholin-4-ylpropyl)benzamide
CID 61092801
6-fluoro-N-(2-morpholin-4-ylethyl)-2-(3-morpholin-4-ylpropylamino)quinoline-4-carboxamide
CID 162651076
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
3-bromo-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 106547752
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The IUPAC name of 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide (CID 21240823) is 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide is O=C(NCCCN1CCOCC1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
The InChIKey is KOQSGIJDWIVROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c15-11-2-3-12(13(10-11)18(20)21)14(19)16-4-1-5-17-6-8-22-9-7-17/h2-3,10H,1,4-9H2,(H,16,19).
What are the key properties of 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide?
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide has a molecular weight of 311.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 21240823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).