1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone

C13H18N4O3 — CID 119375489

IUPAC1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
SMILESNC1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c14-10-5-7-16(8-6-10)13(18)9-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2
InChIKeyZNLVLXBVXDMYBB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.96
Rot. Bonds4

About 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone

1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone (PubChem CID 119375489) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
PubChem CID119375489
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
SMILESNC1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c14-10-5-7-16(8-6-10)13(18)9-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2
InChIKeyZNLVLXBVXDMYBB-UHFFFAOYSA-N
XLogP0.96
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
1-(4-aminopiperidin-1-yl)-2-(2-methoxyanilino)ethanone
CID 119373605
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
(3aS,6aR)-2-[2-(2-nitroanilino)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683809
(2S)-2-[(2R)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 99814914
(2R)-2-[(2S)-1-[2-(2-nitroanilino)acetyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 99814917
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
CID 102554767

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone (CID 119375489) is 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone is NC1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone?
The InChIKey is ZNLVLXBVXDMYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-10-5-7-16(8-6-10)13(18)9-15-11-3-1-2-4-12(11)17(19)20/h1-4,10,15H,5-9,14H2.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone?
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone has a molecular weight of 278.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone is sourced from PubChem (CID 119375489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).