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

C14H21N3O2 — CID 123752297

IUPACtert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate
SMILES[H]/N=C(\CC)c1cccnc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O2/c1-5-11(15)10-7-6-8-16-13(10)17-9-12(18)19-14(2,3)4/h6-8,15H,5,9H2,1-4H3,(H,16,17)/b15-11+
InChIKeyWPPJPXPNXQFPKL-RVDMUPIBSA-N
MW263.34 g/mol
LogP2.61
Rot. Bonds5

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

tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate (PubChem CID 123752297) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate
PubChem CID123752297
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate
SMILES[H]/N=C(\CC)c1cccnc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O2/c1-5-11(15)10-7-6-8-16-13(10)17-9-12(18)19-14(2,3)4/h6-8,15H,5,9H2,1-4H3,(H,16,17)/b15-11+
InChIKeyWPPJPXPNXQFPKL-RVDMUPIBSA-N
XLogP2.61
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.61
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-[(3-propanimidoyl-2-pyridinyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate (CID 123752297) is tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate is [H]/N=C(\CC)c1cccnc1NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate?
The InChIKey is WPPJPXPNXQFPKL-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-5-11(15)10-7-6-8-16-13(10)17-9-12(18)19-14(2,3)4/h6-8,15H,5,9H2,1-4H3,(H,16,17)/b15-11+.
What are the key properties of tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate?
tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-propanimidoyl-2-pyridinyl)amino]acetate is sourced from PubChem (CID 123752297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).