(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C16H21N3O2 — CID 43477951

IUPAC(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1nc2ccccn2c1/C=C/C(=O)O
InChIInChI=1S/C16H21N3O2/c1-4-12(3)18(5-2)16-13(9-10-15(20)21)19-11-7-6-8-14(19)17-16/h6-12H,4-5H2,1-3H3,(H,20,21)/b10-9+
InChIKeyNFFMENBNQNNXFO-MDZDMXLPSA-N
MW287.36 g/mol
LogP3.06
Rot. Bonds6

About (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 43477951) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID43477951
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCCC(C)N(CC)c1nc2ccccn2c1/C=C/C(=O)O
InChIInChI=1S/C16H21N3O2/c1-4-12(3)18(5-2)16-13(9-10-15(20)21)19-11-7-6-8-14(19)17-16/h6-12H,4-5H2,1-3H3,(H,20,21)/b10-9+
InChIKeyNFFMENBNQNNXFO-MDZDMXLPSA-N
XLogP3.06
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 43477951) is (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is CCC(C)N(CC)c1nc2ccccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is NFFMENBNQNNXFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-12(3)18(5-2)16-13(9-10-15(20)21)19-11-7-6-8-14(19)17-16/h6-12H,4-5H2,1-3H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[butan-2-yl(ethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 43477951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).