ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate

C17H25N3O2 — CID 126626944

IUPACethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate
SMILES[H]/N=C(\C)c1c(C(=O)OCC)cc(C2CC2)nc1NC(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-6-22-16(21)12-9-13(11-7-8-11)19-15(14(12)10(2)18)20-17(3,4)5/h9,11,18H,6-8H2,1-5H3,(H,19,20)/b18-10+
InChIKeyBRRAYAYAOWSKGX-VCHYOVAHSA-N
MW303.41 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate

ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate (PubChem CID 126626944) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate
PubChem CID126626944
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nameethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate
SMILES[H]/N=C(\C)c1c(C(=O)OCC)cc(C2CC2)nc1NC(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-6-22-16(21)12-9-13(11-7-8-11)19-15(14(12)10(2)18)20-17(3,4)5/h9,11,18H,6-8H2,1-5H3,(H,19,20)/b18-10+
InChIKeyBRRAYAYAOWSKGX-VCHYOVAHSA-N
XLogP3.73
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
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-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate (CID 126626944) is ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate is [H]/N=C(\C)c1c(C(=O)OCC)cc(C2CC2)nc1NC(C)(C)C.
What is the InChIKey of ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate?
The InChIKey is BRRAYAYAOWSKGX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-6-22-16(21)12-9-13(11-7-8-11)19-15(14(12)10(2)18)20-17(3,4)5/h9,11,18H,6-8H2,1-5H3,(H,19,20)/b18-10+.
What are the key properties of ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate?
ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate is sourced from PubChem (CID 126626944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).