1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride

C14H20ClN3O4 — CID 119561422

IUPAC1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
SMILESCNC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-15-11-6-8-16(9-7-11)14(18)10-21-13-5-3-2-4-12(13)17(19)20;/h2-5,11,15H,6-10H2,1H3;1H
InChIKeyOTRXIUGBIJOUMX-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.61
Rot. Bonds5

About 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride

1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride (PubChem CID 119561422) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
PubChem CID119561422
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
SMILESCNC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-15-11-6-8-16(9-7-11)14(18)10-21-13-5-3-2-4-12(13)17(19)20;/h2-5,11,15H,6-10H2,1H3;1H
InChIKeyOTRXIUGBIJOUMX-UHFFFAOYSA-N
XLogP1.61
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
2-(3-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563520
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 9013434
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride (CID 119561422) is 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride is CNC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride?
The InChIKey is OTRXIUGBIJOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-15-11-6-8-16(9-7-11)14(18)10-21-13-5-3-2-4-12(13)17(19)20;/h2-5,11,15H,6-10H2,1H3;1H.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride?
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).