tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate

C17H28N4O3 — CID 170638704

IUPACtert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate
SMILESCCOCC1CN(c2cccnn2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O3/c1-5-23-12-13-11-21(15-7-6-9-18-20-15)10-8-14(13)19-16(22)24-17(2,3)4/h6-7,9,13-14H,5,8,10-12H2,1-4H3,(H,19,22)
InChIKeyUNLLQFFYHXGTGA-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate

tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate (PubChem CID 170638704) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate
PubChem CID170638704
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate
SMILESCCOCC1CN(c2cccnn2)CCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O3/c1-5-23-12-13-11-21(15-7-6-9-18-20-15)10-8-14(13)19-16(22)24-17(2,3)4/h6-7,9,13-14H,5,8,10-12H2,1-4H3,(H,19,22)
InChIKeyUNLLQFFYHXGTGA-UHFFFAOYSA-N
XLogP2.23
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate (CID 170638704) is tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate is CCOCC1CN(c2cccnn2)CCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate?
The InChIKey is UNLLQFFYHXGTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-23-12-13-11-21(15-7-6-9-18-20-15)10-8-14(13)19-16(22)24-17(2,3)4/h6-7,9,13-14H,5,8,10-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate?
tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(ethoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]carbamate is sourced from PubChem (CID 170638704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).