tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate

C22H35N3O5 — CID 138621934

About tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate (PubChem CID 138621934) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
• PubChem CID: 138621934
• Molecular Formula: C22H35N3O5
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.26
• IUPAC Name: tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(O)CNC1CCCN(CC2COc3ccccc3O2)C1
• InChI: InChI=1S/C22H35N3O5/c1-22(2,3)30-21(27)24-12-17(26)11-23-16-7-6-10-25(13-16)14-18-15-28-19-8-4-5-9-20(19)29-18/h4-5,8-9,16-18,23,26H,6-7,10-15H2,1-3H3,(H,24,27)
• InChIKey: WWEPSHJZHLLCHQ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate (CID 138621934) is tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)CNC1CCCN(CC2COc3ccccc3O2)C1.

What is the InChIKey of tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate?

The InChIKey is WWEPSHJZHLLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-22(2,3)30-21(27)24-12-17(26)11-23-16-7-6-10-25(13-16)14-18-15-28-19-8-4-5-9-20(19)29-18/h4-5,8-9,16-18,23,26H,6-7,10-15H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate?

tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 138621934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).