1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone

C19H22N4O3 — CID 133342478

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
SMILESO=C(CNc1ncccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N4O3/c24-18(14-21-19-17(23(25)26)7-4-10-20-19)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,20,21)
InChIKeyHJPPYBWMHMCFRV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone (PubChem CID 133342478) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
PubChem CID133342478
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
SMILESO=C(CNc1ncccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N4O3/c24-18(14-21-19-17(23(25)26)7-4-10-20-19)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,20,21)
InChIKeyHJPPYBWMHMCFRV-UHFFFAOYSA-N
XLogP2.88
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
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

2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3300095
1-(4-benzylpiperidin-1-yl)-2-(quinolin-8-ylamino)ethanone
CID 109006353
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
N-(cyclopropylmethyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 133441803
5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]pyrazine-2-carboxylic acid
CID 122048849
1-(4-benzylpiperidin-1-yl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethanone
CID 133342484
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone (CID 133342478) is 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone is O=C(CNc1ncccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone?
The InChIKey is HJPPYBWMHMCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-18(14-21-19-17(23(25)26)7-4-10-20-19)22-11-8-16(9-12-22)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2,(H,20,21).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone has a molecular weight of 354.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone is sourced from PubChem (CID 133342478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).