1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone

C14H19N3O3 — CID 79992733

IUPAC1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1CC(N)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3/c1-10-6-12(15)9-16(8-10)14(18)7-11-2-4-13(5-3-11)17(19)20/h2-5,10,12H,6-9,15H2,1H3
InChIKeyGUYMVRGUZXFXMD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.33
Rot. Bonds3

About 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone

1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 79992733) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID79992733
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCC1CC(N)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3/c1-10-6-12(15)9-16(8-10)14(18)7-11-2-4-13(5-3-11)17(19)20/h2-5,10,12H,6-9,15H2,1H3
InChIKeyGUYMVRGUZXFXMD-UHFFFAOYSA-N
XLogP1.33
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 120747117
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 51938844
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone (CID 79992733) is 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone is CC1CC(N)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is GUYMVRGUZXFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-6-12(15)9-16(8-10)14(18)7-11-2-4-13(5-3-11)17(19)20/h2-5,10,12H,6-9,15H2,1H3.
What are the key properties of 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 277.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 79992733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).