[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone

C21H21Cl2NO3 — CID 46086909

IUPAC[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21Cl2NO3/c22-17-10-16(11-18(23)12-17)21(25)24-7-5-14(6-8-24)1-2-15-3-4-19-20(9-15)27-13-26-19/h3-4,9-12,14H,1-2,5-8,13H2
InChIKeyJAMFCTPJMLDWQA-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.21
Rot. Bonds4

About [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone

[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone (PubChem CID 46086909) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone
PubChem CID46086909
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21Cl2NO3/c22-17-10-16(11-18(23)12-17)21(25)24-7-5-14(6-8-24)1-2-15-3-4-19-20(9-15)27-13-26-19/h3-4,9-12,14H,1-2,5-8,13H2
InChIKeyJAMFCTPJMLDWQA-UHFFFAOYSA-N
XLogP5.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone (CID 46086909) is [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCC(CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone?
The InChIKey is JAMFCTPJMLDWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c22-17-10-16(11-18(23)12-17)21(25)24-7-5-14(6-8-24)1-2-15-3-4-19-20(9-15)27-13-26-19/h3-4,9-12,14H,1-2,5-8,13H2.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone?
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone has a molecular weight of 406.31 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 46086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).