tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate

C15H23N3O2 — CID 123430468

IUPACtert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate
SMILES[H]/N=C(\CC)c1cc(C)ncc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-6-12(16)11-7-10(2)17-8-13(11)18-9-14(19)20-15(3,4)5/h7-8,16,18H,6,9H2,1-5H3/b16-12+
InChIKeyNIVYQKGZKCHHHN-FOWTUZBSSA-N
MW277.37 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate

tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate (PubChem CID 123430468) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate
PubChem CID123430468
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate
SMILES[H]/N=C(\CC)c1cc(C)ncc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-6-12(16)11-7-10(2)17-8-13(11)18-9-14(19)20-15(3,4)5/h7-8,16,18H,6,9H2,1-5H3/b16-12+
InChIKeyNIVYQKGZKCHHHN-FOWTUZBSSA-N
XLogP2.92
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.92
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 tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate (CID 123430468) is tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate is [H]/N=C(\CC)c1cc(C)ncc1NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate?
The InChIKey is NIVYQKGZKCHHHN-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-6-12(16)11-7-10(2)17-8-13(11)18-9-14(19)20-15(3,4)5/h7-8,16,18H,6,9H2,1-5H3/b16-12+.
What are the key properties of tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate?
tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate has a molecular weight of 277.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-methyl-4-propanimidoyl-3-pyridinyl)amino]acetate is sourced from PubChem (CID 123430468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).