1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

C13H20N4O3 — CID 95161813

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-16(11)13(18)9-15-8-12(17(19)20)14-10(15)2/h8,11H,3-7,9H2,1-2H3/t11-/m1/s1
InChIKeyNDUGMVPJKANSDR-LLVKDONJSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone

1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (PubChem CID 95161813) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
PubChem CID95161813
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-16(11)13(18)9-15-8-12(17(19)20)14-10(15)2/h8,11H,3-7,9H2,1-2H3/t11-/m1/s1
InChIKeyNDUGMVPJKANSDR-LLVKDONJSA-N
XLogP1.89
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
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-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
CID 119636443
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 52808574
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone (CID 95161813) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is CC[C@@H]1CCCCN1C(=O)Cn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
The InChIKey is NDUGMVPJKANSDR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-11-6-4-5-7-16(11)13(18)9-15-8-12(17(19)20)14-10(15)2/h8,11H,3-7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone has a molecular weight of 280.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 95161813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).