[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C18H22N2O6 — CID 7727955

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O6/c21-16(19-9-13-5-6-14-15(8-13)26-12-25-14)11-24-18(23)10-20-7-3-1-2-4-17(20)22/h5-6,8H,1-4,7,9-12H2,(H,19,21)
InChIKeyCCIOAOWCIHXFFL-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.98
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727955) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727955
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O6/c21-16(19-9-13-5-6-14-15(8-13)26-12-25-14)11-24-18(23)10-20-7-3-1-2-4-17(20)22/h5-6,8H,1-4,7,9-12H2,(H,19,21)
InChIKeyCCIOAOWCIHXFFL-UHFFFAOYSA-N
XLogP0.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 42242519
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061630
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727955) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is O=C(COC(=O)CN1CCCCCC1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is CCIOAOWCIHXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c21-16(19-9-13-5-6-14-15(8-13)26-12-25-14)11-24-18(23)10-20-7-3-1-2-4-17(20)22/h5-6,8H,1-4,7,9-12H2,(H,19,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 362.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).