4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide

C14H19ClN3O4+ — CID 7326589

IUPAC4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18ClN3O4/c15-12-3-2-11(10-13(12)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)/p+1
InChIKeyGLKPYMAOIAWVEH-UHFFFAOYSA-O
MW328.78 g/mol
LogP0.28
Rot. Bonds6

About 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide

4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide (PubChem CID 7326589) has the molecular formula C14H19ClN3O4+ and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
PubChem CID7326589
Molecular FormulaC14H19ClN3O4+
Molecular Weight328.78 g/mol
Exact Mass328.11
IUPAC Name4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18ClN3O4/c15-12-3-2-11(10-13(12)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)/p+1
InChIKeyGLKPYMAOIAWVEH-UHFFFAOYSA-O
XLogP0.28
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide (CID 7326589) is 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide is O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is GLKPYMAOIAWVEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O4/c15-12-3-2-11(10-13(12)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)/p+1.
What are the key properties of 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide?
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 328.78 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 7326589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).