2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid

C16H22N4O4 — CID 39120355

IUPAC2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12)C(C)(C)C
InChIInChI=1S/C16H22N4O4/c1-5-18(16(2,3)4)10-13-12(8-15(21)22)17-14-7-6-11(20(23)24)9-19(13)14/h6-7,9H,5,8,10H2,1-4H3,(H,21,22)
InChIKeyLPAASFICNXINLK-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid

2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid (PubChem CID 39120355) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
PubChem CID39120355
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12)C(C)(C)C
InChIInChI=1S/C16H22N4O4/c1-5-18(16(2,3)4)10-13-12(8-15(21)22)17-14-7-6-11(20(23)24)9-19(13)14/h6-7,9H,5,8,10H2,1-4H3,(H,21,22)
InChIKeyLPAASFICNXINLK-UHFFFAOYSA-N
XLogP2.49
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.49
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-[3-[(2-ethylpiperidin-1-yl)methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 82028927
3-[[tert-butyl(ethyl)amino]methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 39121793
2-methyl-6-nitroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 12872601
N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 118054894
2-ethyl-3-nitroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 83841737
3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one
CID 20568861
2-[6-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 39119804
3-methyl-6-nitroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 84740352
2-[3-(azepan-1-ylmethyl)-6-methylimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 39119717
[2-(4-bromophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]methanol;hydrochloride
CID 67123064
2-[6-nitro-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]ethanamine
CID 28912800
2-(2-tert-butyl-6-methylimidazo[1,2-a]pyridin-3-yl)acetic acid
CID 82530312

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid (CID 39120355) is 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid is CCN(Cc1c(CC(=O)O)nc2ccc([N+](=O)[O-])cn12)C(C)(C)C.
What is the InChIKey of 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The InChIKey is LPAASFICNXINLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-18(16(2,3)4)10-13-12(8-15(21)22)17-14-7-6-11(20(23)24)9-19(13)14/h6-7,9H,5,8,10H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid?
2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[tert-butyl(ethyl)amino]methyl]-6-nitroimidazo[1,2-a]pyridin-2-yl]acetic acid is sourced from PubChem (CID 39120355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).