4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide

C15H21ClN3O3+ — CID 9048961

IUPAC4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O3/c16-13-6-5-12(11-14(13)19(21)22)15(20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11H,1-4,7-10H2,(H,17,20)/p+1
InChIKeyVDVVFSRNJQDZMR-UHFFFAOYSA-O
MW326.80 g/mol
LogP1.44
Rot. Bonds6

About 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide

4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide (PubChem CID 9048961) has the molecular formula C15H21ClN3O3+ and a molecular weight of 326.80 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
PubChem CID9048961
Molecular FormulaC15H21ClN3O3+
Molecular Weight326.80 g/mol
Exact Mass326.13
IUPAC Name4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
SMILESO=C(NCCC[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20ClN3O3/c16-13-6-5-12(11-14(13)19(21)22)15(20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11H,1-4,7-10H2,(H,17,20)/p+1
InChIKeyVDVVFSRNJQDZMR-UHFFFAOYSA-O
XLogP1.44
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589
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
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
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-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide (CID 9048961) is 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide is O=C(NCCC[NH+]1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide?
The InChIKey is VDVVFSRNJQDZMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN3O3/c16-13-6-5-12(11-14(13)19(21)22)15(20)17-7-4-10-18-8-2-1-3-9-18/h5-6,11H,1-4,7-10H2,(H,17,20)/p+1.
What are the key properties of 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide?
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide has a molecular weight of 326.80 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide is sourced from PubChem (CID 9048961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).