tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone

C37H52N4O8 — CID 158666069

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone

tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone (PubChem CID 158666069) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
• PubChem CID: 158666069
• Molecular Formula: C37H52N4O8
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.38
• IUPAC Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(N(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)CC1.CC(=O)N1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C21H30N2O5.C16H22N2O3/c1-15(24)22-9-7-17(8-10-22)23(20(25)28-21(2,3)4)14-16-5-6-18-19(13-16)27-12-11-26-18;1-12(19)18-6-4-14(5-7-18)17-11-13-2-3-15-16(10-13)21-9-8-20-15/h5-6,13,17H,7-12,14H2,1-4H3;2-3,10,14,17H,4-9,11H2,1H3
• InChIKey: IDJFQHJDHWOPRZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 119.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone?

The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone (CID 158666069) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone.

What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone?

The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone is CC(=O)N1CCC(N(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)CC1.CC(=O)N1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone?

The InChIKey is IDJFQHJDHWOPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5.C16H22N2O3/c1-15(24)22-9-7-17(8-10-22)23(20(25)28-21(2,3)4)14-16-5-6-18-19(13-16)27-12-11-26-18;1-12(19)18-6-4-14(5-7-18)17-11-13-2-3-15-16(10-13)21-9-8-20-15/h5-6,13,17H,7-12,14H2,1-4H3;2-3,10,14,17H,4-9,11H2,1H3.

What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone?

tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone has a molecular weight of 680.84 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 158666069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).