N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride

C19H29ClN2O3 — CID 44656239

IUPACN-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride
SMILESCCCCc1cc2c(cc1NC(=O)C[NH+]1CCCCC1)OCCO2.[Cl-]
InChIInChI=1S/C19H28N2O3.ClH/c1-2-3-7-15-12-17-18(24-11-10-23-17)13-16(15)20-19(22)14-21-8-5-4-6-9-21;/h12-13H,2-11,14H2,1H3,(H,20,22);1H
InChIKeyGUCQXHUITAENCX-UHFFFAOYSA-N
MW368.91 g/mol
LogP-1.19
Rot. Bonds6

About N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride

N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride (PubChem CID 44656239) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride
PubChem CID44656239
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC NameN-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride
SMILESCCCCc1cc2c(cc1NC(=O)C[NH+]1CCCCC1)OCCO2.[Cl-]
InChIInChI=1S/C19H28N2O3.ClH/c1-2-3-7-15-12-17-18(24-11-10-23-17)13-16(15)20-19(22)14-21-8-5-4-6-9-21;/h12-13H,2-11,14H2,1H3,(H,20,22);1H
InChIKeyGUCQXHUITAENCX-UHFFFAOYSA-N
XLogP-1.19
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride (CID 44656239) is N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride is CCCCc1cc2c(cc1NC(=O)C[NH+]1CCCCC1)OCCO2.[Cl-].
What is the InChIKey of N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride?
The InChIKey is GUCQXHUITAENCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-2-3-7-15-12-17-18(24-11-10-23-17)13-16(15)20-19(22)14-21-8-5-4-6-9-21;/h12-13H,2-11,14H2,1H3,(H,20,22);1H.
What are the key properties of N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride?
N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride has a molecular weight of 368.91 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 44656239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).