1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

C16H23N3O5 — CID 119662771

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESNCCCOC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c17-8-3-11-23-13-6-9-18(10-7-13)16(20)12-24-15-5-2-1-4-14(15)19(21)22/h1-2,4-5,13H,3,6-12,17H2
InChIKeyWEMNTDMXWJJHCP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.33
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 119662771) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID119662771
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESNCCCOC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c17-8-3-11-23-13-6-9-18(10-7-13)16(20)12-24-15-5-2-1-4-14(15)19(21)22/h1-2,4-5,13H,3,6-12,17H2
InChIKeyWEMNTDMXWJJHCP-UHFFFAOYSA-N
XLogP1.33
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
CID 119664301
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 119662482
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119664033
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119661488
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-(3-methylphenoxy)ethanone
CID 119663615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 119662771) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is NCCCOC1CCN(C(=O)COc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is WEMNTDMXWJJHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c17-8-3-11-23-13-6-9-18(10-7-13)16(20)12-24-15-5-2-1-4-14(15)19(21)22/h1-2,4-5,13H,3,6-12,17H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 337.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 119662771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).