2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C21H19ClN2O4 — CID 8977367

IUPAC2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESN#Cc1ccc(OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c22-16-10-14(12-23)4-6-17(16)26-13-20(25)24-15-5-7-18-19(11-15)28-21(27-18)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,13H2,(H,24,25)
InChIKeyYZHWJFBHDUEZKW-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.66
Rot. Bonds4

About 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 8977367) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
PubChem CID8977367
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESN#Cc1ccc(OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c22-16-10-14(12-23)4-6-17(16)26-13-20(25)24-15-5-7-18-19(11-15)28-21(27-18)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,13H2,(H,24,25)
InChIKeyYZHWJFBHDUEZKW-UHFFFAOYSA-N
XLogP4.66
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichlorophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7516874
2-(2-methoxy-4-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 55453591
2-(2-chloro-4-cyanophenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8977298
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-(3,4-dimethylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26173911
2-(3-methylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26757566
2-(4-cyano-2-methoxyphenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16511665
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
CID 33240471
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The IUPAC name of 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 8977367) is 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.
What is the SMILES notation for 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The canonical SMILES for 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is N#Cc1ccc(OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The InChIKey is YZHWJFBHDUEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-16-10-14(12-23)4-6-17(16)26-13-20(25)24-15-5-7-18-19(11-15)28-21(27-18)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,13H2,(H,24,25).
What are the key properties of 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 398.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyanophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 8977367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).