ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate

C15H19N3O4 — CID 135778201

IUPACethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(C(=O)Nc1cccc(C)n1)=C(\C)O
InChIInChI=1S/C15H19N3O4/c1-4-22-14(20)9-16-8-12(11(3)19)15(21)18-13-7-5-6-10(2)17-13/h5-8,19H,4,9H2,1-3H3,(H,17,18,21)/b12-11-,16-8+
InChIKeyPRNFTDBPIRQVIY-JCQHQYFWSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate

ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate (PubChem CID 135778201) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate
PubChem CID135778201
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nameethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(C(=O)Nc1cccc(C)n1)=C(\C)O
InChIInChI=1S/C15H19N3O4/c1-4-22-14(20)9-16-8-12(11(3)19)15(21)18-13-7-5-6-10(2)17-13/h5-8,19H,4,9H2,1-3H3,(H,17,18,21)/b12-11-,16-8+
InChIKeyPRNFTDBPIRQVIY-JCQHQYFWSA-N
XLogP1.79
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate (CID 135778201) is ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(C(=O)Nc1cccc(C)n1)=C(\C)O.
What is the InChIKey of ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate?
The InChIKey is PRNFTDBPIRQVIY-JCQHQYFWSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-4-22-14(20)9-16-8-12(11(3)19)15(21)18-13-7-5-6-10(2)17-13/h5-8,19H,4,9H2,1-3H3,(H,17,18,21)/b12-11-,16-8+.
What are the key properties of ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate?
ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate has a molecular weight of 305.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-hydroxy-2-[(6-methyl-2-pyridinyl)carbamoyl]but-2-enylidene]amino]acetate is sourced from PubChem (CID 135778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).