1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone

C17H25N3O3 — CID 18144595

IUPAC1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CC(C)(C)NC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-11(21)12-6-7-14(15(8-12)20(22)23)18-13-9-16(2,3)19-17(4,5)10-13/h6-8,13,18-19H,9-10H2,1-5H3
InChIKeyIWMFNOXVBRGXAM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.52
Rot. Bonds4

About 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone

1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone (PubChem CID 18144595) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
PubChem CID18144595
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CC(C)(C)NC(C)(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-11(21)12-6-7-14(15(8-12)20(22)23)18-13-9-16(2,3)19-17(4,5)10-13/h6-8,13,18-19H,9-10H2,1-5H3
InChIKeyIWMFNOXVBRGXAM-UHFFFAOYSA-N
XLogP3.52
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.52
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-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[3-nitro-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]phenyl]ethanone
CID 25329506
4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
2-(4-acetyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 133365757
cis-(1S,2R)-2-(4-acetyl-2-nitroanilino)cyclopentane-1-carboxamide
CID 95975448
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
CID 97259594
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone (CID 18144595) is 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(NC2CC(C)(C)NC(C)(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone?
The InChIKey is IWMFNOXVBRGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11(21)12-6-7-14(15(8-12)20(22)23)18-13-9-16(2,3)19-17(4,5)10-13/h6-8,13,18-19H,9-10H2,1-5H3.
What are the key properties of 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone?
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone has a molecular weight of 319.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 18144595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).