2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone

C21H28Cl2N2O3 — CID 15123219

IUPAC2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCC2(CC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O3/c22-18-5-4-16(13-19(18)23)14-20(26)25-8-2-1-3-17(25)15-24-9-6-21(7-10-24)27-11-12-28-21/h4-5,13,17H,1-3,6-12,14-15H2
InChIKeyRDCFOCHNIDSNRC-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.76
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 15123219) has the molecular formula C21H28Cl2N2O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone
PubChem CID15123219
Molecular FormulaC21H28Cl2N2O3
Molecular Weight427.37 g/mol
Exact Mass426.15
IUPAC Name2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCC2(CC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O3/c22-18-5-4-16(13-19(18)23)14-20(26)25-8-2-1-3-17(25)15-24-9-6-21(7-10-24)27-11-12-28-21/h4-5,13,17H,1-3,6-12,14-15H2
InChIKeyRDCFOCHNIDSNRC-UHFFFAOYSA-N
XLogP3.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone (CID 15123219) is 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is RDCFOCHNIDSNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3/c22-18-5-4-16(13-19(18)23)14-20(26)25-8-2-1-3-17(25)15-24-9-6-21(7-10-24)27-11-12-28-21/h4-5,13,17H,1-3,6-12,14-15H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 427.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 15123219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).