2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate

C15H24N4O4 — CID 56679094

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate
SMILESCCC1CCN(CC(=O)OCCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C15H24N4O4/c1-3-13-4-6-17(7-5-13)11-15(20)23-9-8-18-12(2)16-10-14(18)19(21)22/h10,13H,3-9,11H2,1-2H3
InChIKeyIAPMMJHMQVRINL-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.76
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate (PubChem CID 56679094) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate
PubChem CID56679094
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate
SMILESCCC1CCN(CC(=O)OCCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C15H24N4O4/c1-3-13-4-6-17(7-5-13)11-15(20)23-9-8-18-12(2)16-10-14(18)19(21)22/h10,13H,3-9,11H2,1-2H3
InChIKeyIAPMMJHMQVRINL-UHFFFAOYSA-N
XLogP1.76
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate (CID 56679094) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate is CCC1CCN(CC(=O)OCCn2c([N+](=O)[O-])cnc2C)CC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate?
The InChIKey is IAPMMJHMQVRINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-3-13-4-6-17(7-5-13)11-15(20)23-9-8-18-12(2)16-10-14(18)19(21)22/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate has a molecular weight of 324.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-ethylpiperidin-1-yl)acetate is sourced from PubChem (CID 56679094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).