diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate

C16H19N3O4 — CID 12913361

IUPACdiethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnc2c(C)cccn12)C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-4-22-15(20)12(16(21)23-5-2)9-17-13-10-18-14-11(3)7-6-8-19(13)14/h6-10,17H,4-5H2,1-3H3
InChIKeyMQIBCMQHEIGNHY-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.06
Rot. Bonds6

About diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate (PubChem CID 12913361) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
PubChem CID12913361
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namediethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnc2c(C)cccn12)C(=O)OCC
InChIInChI=1S/C16H19N3O4/c1-4-22-15(20)12(16(21)23-5-2)9-17-13-10-18-14-11(3)7-6-8-19(13)14/h6-10,17H,4-5H2,1-3H3
InChIKeyMQIBCMQHEIGNHY-UHFFFAOYSA-N
XLogP2.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]methylidene]propanedioate
CID 15320945
ethyl 2-methyl-3-[(8-methylimidazo[1,2-a]pyridin-3-yl)methylamino]butanoate
CID 86817362
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
CID 14868458
ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate
CID 59588379
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[(2-tert-butyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
CID 2766161
N,8-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 143716928

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate (CID 12913361) is diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cnc2c(C)cccn12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate?
The InChIKey is MQIBCMQHEIGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-22-15(20)12(16(21)23-5-2)9-17-13-10-18-14-11(3)7-6-8-19(13)14/h6-10,17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate has a molecular weight of 317.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12913361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).