ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate

C13H18N4O2 — CID 14542868

IUPACethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate
SMILESCCCN(CCC(=O)OCC)c1nnccc1C#N
InChIInChI=1S/C13H18N4O2/c1-3-8-17(9-6-12(18)19-4-2)13-11(10-14)5-7-15-16-13/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyFLSPSQDCYKNSFL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.52
Rot. Bonds7

About ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate

ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate (PubChem CID 14542868) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate
PubChem CID14542868
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate
SMILESCCCN(CCC(=O)OCC)c1nnccc1C#N
InChIInChI=1S/C13H18N4O2/c1-3-8-17(9-6-12(18)19-4-2)13-11(10-14)5-7-15-16-13/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyFLSPSQDCYKNSFL-UHFFFAOYSA-N
XLogP1.52
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate?
The IUPAC name of ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate (CID 14542868) is ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate is CCCN(CCC(=O)OCC)c1nnccc1C#N.
What is the InChIKey of ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate?
The InChIKey is FLSPSQDCYKNSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-8-17(9-6-12(18)19-4-2)13-11(10-14)5-7-15-16-13/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate?
ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate has a molecular weight of 262.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyanopyridazin-3-yl)-propylamino]propanoate is sourced from PubChem (CID 14542868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).