3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid

C11H16N4O2 — CID 57034861

IUPAC3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid
SMILES[H]/N=C(\CC(=O)O)N1CCc2nc(CC)[nH]c2C1
InChIInChI=1S/C11H16N4O2/c1-2-10-13-7-3-4-15(6-8(7)14-10)9(12)5-11(16)17/h12H,2-6H2,1H3,(H,13,14)(H,16,17)/b12-9+
InChIKeyYPSTVJKPAGNRAG-FMIVXFBMSA-N
MW236.27 g/mol
LogP0.78
Rot. Bonds3

About 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid

3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid (PubChem CID 57034861) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid
PubChem CID57034861
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid
SMILES[H]/N=C(\CC(=O)O)N1CCc2nc(CC)[nH]c2C1
InChIInChI=1S/C11H16N4O2/c1-2-10-13-7-3-4-15(6-8(7)14-10)9(12)5-11(16)17/h12H,2-6H2,1H3,(H,13,14)(H,16,17)/b12-9+
InChIKeyYPSTVJKPAGNRAG-FMIVXFBMSA-N
XLogP0.78
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid?
The IUPAC name of 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid (CID 57034861) is 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid.
What is the SMILES notation for 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid?
The canonical SMILES for 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid is [H]/N=C(\CC(=O)O)N1CCc2nc(CC)[nH]c2C1.
What is the InChIKey of 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid?
The InChIKey is YPSTVJKPAGNRAG-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-10-13-7-3-4-15(6-8(7)14-10)9(12)5-11(16)17/h12H,2-6H2,1H3,(H,13,14)(H,16,17)/b12-9+.
What are the key properties of 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid?
3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-3-iminopropanoic acid is sourced from PubChem (CID 57034861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).