N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide

C14H18N4O6 — CID 3111269

IUPACN-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O6/c19-14(15-4-1-5-16-6-8-24-9-7-16)12-3-2-11(17(20)21)10-13(12)18(22)23/h2-3,10H,1,4-9H2,(H,15,19)
InChIKeySDZVYGFKAVRKEX-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.96
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide

N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide (PubChem CID 3111269) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
PubChem CID3111269
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC NameN-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O6/c19-14(15-4-1-5-16-6-8-24-9-7-16)12-3-2-11(17(20)21)10-13(12)18(22)23/h2-3,10H,1,4-9H2,(H,15,19)
InChIKeySDZVYGFKAVRKEX-UHFFFAOYSA-N
XLogP0.96
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55782073
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
2,4-diamino-N-(3-morpholin-4-ylpropyl)benzamide
CID 61092801
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
CID 19092333
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide (CID 3111269) is N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide is O=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The InChIKey is SDZVYGFKAVRKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O6/c19-14(15-4-1-5-16-6-8-24-9-7-16)12-3-2-11(17(20)21)10-13(12)18(22)23/h2-3,10H,1,4-9H2,(H,15,19).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 3111269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).