[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate

C19H18N2O6 — CID 2378812

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-12(22)21-15-5-3-14(4-6-15)19(24)25-10-18(23)20-9-13-2-7-16-17(8-13)27-11-26-16/h2-8H,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOOGFIFLOPBGMJC-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.85
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 2378812) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID2378812
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H18N2O6/c1-12(22)21-15-5-3-14(4-6-15)19(24)25-10-18(23)20-9-13-2-7-16-17(8-13)27-11-26-16/h2-8H,9-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyOOGFIFLOPBGMJC-UHFFFAOYSA-N
XLogP1.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 1245700
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CID 844944
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CID 669590
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CID 2214195
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CID 785868
CID 785868
CID 647869
CID 647869
CID 3238214
CID 3238214
CID 2161567
CID 2161567
CID 670756
CID 670756
CID 2343006
CID 2343006
CID 2352010
CID 2352010
CID 2362163
CID 2362163

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate (CID 2378812) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is OOGFIFLOPBGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-12(22)21-15-5-3-14(4-6-15)19(24)25-10-18(23)20-9-13-2-7-16-17(8-13)27-11-26-16/h2-8H,9-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 370.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 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] 4-acetamidobenzoate is sourced from PubChem (CID 2378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).