2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone

C15H21N3O3 — CID 43797267

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
SMILESCN(C)C1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O3/c1-16(2)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(20)21/h3-6,13H,7-11H2,1-2H3
InChIKeyLUSJLPIETUSDHB-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.80
Rot. Bonds5

About 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone

2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 43797267) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
PubChem CID43797267
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
SMILESCN(C)C1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O3/c1-16(2)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(20)21/h3-6,13H,7-11H2,1-2H3
InChIKeyLUSJLPIETUSDHB-UHFFFAOYSA-N
XLogP1.80
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
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-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
2-[4-(dimethylamino)piperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 43797315
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
CID 141035647
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
CID 79674820
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
CID 82742955
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone (CID 43797267) is 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone is CN(C)C1CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is LUSJLPIETUSDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-16(2)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(20)21/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone?
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 291.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 43797267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).