2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid

C17H22N4O4 — CID 82028927

IUPAC2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCCC1CCCCN1Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C17H22N4O4/c1-2-12-5-3-4-8-19(12)11-15-14(9-17(22)23)18-16-7-6-13(21(24)25)10-20(15)16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,23)
InChIKeyXMSZDVIXNFEIMR-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid

2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid (PubChem CID 82028927) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
PubChem CID82028927
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCCC1CCCCN1Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C17H22N4O4/c1-2-12-5-3-4-8-19(12)11-15-14(9-17(22)23)18-16-7-6-13(21(24)25)10-20(15)16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,23)
InChIKeyXMSZDVIXNFEIMR-UHFFFAOYSA-N
XLogP2.63
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[6-methyl-3-[(2-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028873
2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 39120355
3-[(2-ethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxylic acid
CID 82029007
2-[6-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 39119804
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
2-[2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032241
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
3-[(2-ethylpiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82065251
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111568523

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid (CID 82028927) is 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid is CCC1CCCCN1Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12.
What is the InChIKey of 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The InChIKey is XMSZDVIXNFEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-12-5-3-4-8-19(12)11-15-14(9-17(22)23)18-16-7-6-13(21(24)25)10-20(15)16/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid is sourced from PubChem (CID 82028927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).