2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride

C20H31Cl2N3O3 — CID 70095433

IUPAC2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
SMILESCCCCCN1CCC(C(C(N)=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl
InChIInChI=1S/C20H30ClN3O3.ClH/c1-2-3-4-7-24-8-5-13(6-9-24)16(20(23)25)14-12-15(21)17(22)19-18(14)26-10-11-27-19;/h12-13,16H,2-11,22H2,1H3,(H2,23,25);1H
InChIKeyNWNPRRRCJXHFRU-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.59
Rot. Bonds7

About 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride

2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride (PubChem CID 70095433) has the molecular formula C20H31Cl2N3O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
PubChem CID70095433
Molecular FormulaC20H31Cl2N3O3
Molecular Weight432.39 g/mol
Exact Mass431.17
IUPAC Name2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride
SMILESCCCCCN1CCC(C(C(N)=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl
InChIInChI=1S/C20H30ClN3O3.ClH/c1-2-3-4-7-24-8-5-13(6-9-24)16(20(23)25)14-12-15(21)17(22)19-18(14)26-10-11-27-19;/h12-13,16H,2-11,22H2,1H3,(H2,23,25);1H
InChIKeyNWNPRRRCJXHFRU-UHFFFAOYSA-N
XLogP3.59
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride (CID 70095433) is 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride is CCCCCN1CCC(C(C(N)=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl.
What is the InChIKey of 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride?
The InChIKey is NWNPRRRCJXHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3.ClH/c1-2-3-4-7-24-8-5-13(6-9-24)16(20(23)25)14-12-15(21)17(22)19-18(14)26-10-11-27-19;/h12-13,16H,2-11,22H2,1H3,(H2,23,25);1H.
What are the key properties of 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride?
2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride has a molecular weight of 432.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-(1-pentylpiperidin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 70095433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).