[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate

C19H25NO5 — CID 7554863

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESO=C(COC(=O)CCCC1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO5/c21-18(20-15-9-10-16-17(11-15)25-13-24-16)12-23-19(22)8-4-7-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,20,21)
InChIKeyIGAKQEKOZPGCBH-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.65
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate (PubChem CID 7554863) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate
PubChem CID7554863
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESO=C(COC(=O)CCCC1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO5/c21-18(20-15-9-10-16-17(11-15)25-13-24-16)12-23-19(22)8-4-7-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,20,21)
InChIKeyIGAKQEKOZPGCBH-UHFFFAOYSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7149751
[2-(4-carbamoylanilino)-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554876
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635434
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645671
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-cyclohexylbutanoate
CID 24567250
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate (CID 7554863) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate is O=C(COC(=O)CCCC1CCCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate?
The InChIKey is IGAKQEKOZPGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c21-18(20-15-9-10-16-17(11-15)25-13-24-16)12-23-19(22)8-4-7-14-5-2-1-3-6-14/h9-11,14H,1-8,12-13H2,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate has a molecular weight of 347.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 7554863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).