4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid

C15H19N3O2 — CID 77102304

IUPAC4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCC#N)Cc1cccnc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-2-14(15(19)20)6-10-18(9-4-7-16)12-13-5-3-8-17-11-13/h3,5-6,8,11H,2,4,9-10,12H2,1H3,(H,19,20)
InChIKeyDFGWMNOVPMLTFU-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.22
Rot. Bonds8

About 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid

4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77102304) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77102304
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCC#N)Cc1cccnc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-2-14(15(19)20)6-10-18(9-4-7-16)12-13-5-3-8-17-11-13/h3,5-6,8,11H,2,4,9-10,12H2,1H3,(H,19,20)
InChIKeyDFGWMNOVPMLTFU-UHFFFAOYSA-N
XLogP2.22
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.22
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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Related Compounds

3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62213274
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[3-(2-methoxyphenyl)prop-2-enyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 3780782
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid (CID 77102304) is 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CCC#N)Cc1cccnc1)C(=O)O.
What is the InChIKey of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is DFGWMNOVPMLTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-14(15(19)20)6-10-18(9-4-7-16)12-13-5-3-8-17-11-13/h3,5-6,8,11H,2,4,9-10,12H2,1H3,(H,19,20).
What are the key properties of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid?
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).