ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate

C13H18N2O3 — CID 140857348

IUPACethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cccnc1OC(C)C
InChIInChI=1S/C13H18N2O3/c1-4-17-12(16)9-14-8-11-6-5-7-15-13(11)18-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+
InChIKeyQVGJWKYZYYXHTD-RIYZIHGNSA-N
MW250.30 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate

ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate (PubChem CID 140857348) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate
PubChem CID140857348
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/c1cccnc1OC(C)C
InChIInChI=1S/C13H18N2O3/c1-4-17-12(16)9-14-8-11-6-5-7-15-13(11)18-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+
InChIKeyQVGJWKYZYYXHTD-RIYZIHGNSA-N
XLogP1.85
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate (CID 140857348) is ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate is CCOC(=O)C/N=C/c1cccnc1OC(C)C.
What is the InChIKey of ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate?
The InChIKey is QVGJWKYZYYXHTD-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-17-12(16)9-14-8-11-6-5-7-15-13(11)18-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+.
What are the key properties of ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate?
ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate has a molecular weight of 250.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylideneamino]acetate is sourced from PubChem (CID 140857348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).