4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide

C21H25ClN3O4+ — CID 9292915

IUPAC4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
SMILESCCC[NH+]1CCC(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN3O4/c1-2-11-24-12-9-17(10-13-24)23-21(26)15-3-6-18(7-4-15)29-20-8-5-16(22)14-19(20)25(27)28/h3-8,14,17H,2,9-13H2,1H3,(H,23,26)/p+1
InChIKeyQWVVROBLXATLDQ-UHFFFAOYSA-O
MW418.90 g/mol
LogP3.23
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide

4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide (PubChem CID 9292915) has the molecular formula C21H25ClN3O4+ and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
PubChem CID9292915
Molecular FormulaC21H25ClN3O4+
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide
SMILESCCC[NH+]1CCC(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN3O4/c1-2-11-24-12-9-17(10-13-24)23-21(26)15-3-6-18(7-4-15)29-20-8-5-16(22)14-19(20)25(27)28/h3-8,14,17H,2,9-13H2,1H3,(H,23,26)/p+1
InChIKeyQWVVROBLXATLDQ-UHFFFAOYSA-O
XLogP3.23
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280
4-(4-chloro-2-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536756
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
CID 46570508
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]furan-2-carbohydrazide
CID 9476412
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 26820570
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29395314

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide (CID 9292915) is 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide is CCC[NH+]1CCC(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide?
The InChIKey is QWVVROBLXATLDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN3O4/c1-2-11-24-12-9-17(10-13-24)23-21(26)15-3-6-18(7-4-15)29-20-8-5-16(22)14-19(20)25(27)28/h3-8,14,17H,2,9-13H2,1H3,(H,23,26)/p+1.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide?
4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide has a molecular weight of 418.90 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)benzamide is sourced from PubChem (CID 9292915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).