ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate

C13H15N3O2 — CID 70591492

IUPACethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ncc(C)cc1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)11(6-14)8-16-12-10(3)5-9(2)7-15-12/h5,7-8H,4H2,1-3H3,(H,15,16)
InChIKeyHKKIRPLFVRFKGZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate

ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate (PubChem CID 70591492) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
PubChem CID70591492
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ncc(C)cc1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)11(6-14)8-16-12-10(3)5-9(2)7-15-12/h5,7-8H,4H2,1-3H3,(H,15,16)
InChIKeyHKKIRPLFVRFKGZ-UHFFFAOYSA-N
XLogP2.08
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl 2-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]pyridine-3-carboxylate
CID 134870264
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
CID 6375152
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate (CID 70591492) is ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1ncc(C)cc1C.
What is the InChIKey of ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate?
The InChIKey is HKKIRPLFVRFKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-18-13(17)11(6-14)8-16-12-10(3)5-9(2)7-15-12/h5,7-8H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate?
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 70591492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).