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

C17H19N5O3 — CID 133277273

IUPAC2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ncccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c23-16(13-19-17-15(22(24)25)7-4-8-18-17)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,18,19)
InChIKeyXMVHUJWFAUFYMB-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.75
Rot. Bonds5

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

2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 133277273) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID133277273
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ncccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c23-16(13-19-17-15(22(24)25)7-4-8-18-17)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,18,19)
InChIKeyXMVHUJWFAUFYMB-UHFFFAOYSA-N
XLogP1.75
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
1-(4-phenylpiperazin-1-yl)-2-[(3-propan-2-yloxypyrazin-2-yl)amino]ethanone
CID 133469022
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969
3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142761933
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 5238839
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone (CID 133277273) is 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CNc1ncccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XMVHUJWFAUFYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-16(13-19-17-15(22(24)25)7-4-8-18-17)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,18,19).
What are the key properties of 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 341.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 133277273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).