[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C22H25NO7 — CID 2535407

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C22H25NO7/c1-4-26-19-9-15(5-7-17(19)27-11-14(2)3)22(25)28-12-21(24)23-16-6-8-18-20(10-16)30-13-29-18/h5-10,14H,4,11-13H2,1-3H3,(H,23,24)
InChIKeyQUCYXOSLPQRWJC-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.64
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 2535407) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID2535407
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C22H25NO7/c1-4-26-19-9-15(5-7-17(19)27-11-14(2)3)22(25)28-12-21(24)23-16-6-8-18-20(10-16)30-13-29-18/h5-10,14H,4,11-13H2,1-3H3,(H,23,24)
InChIKeyQUCYXOSLPQRWJC-UHFFFAOYSA-N
XLogP3.64
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1249428
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 2535407) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1OCC(C)C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is QUCYXOSLPQRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-26-19-9-15(5-7-17(19)27-11-14(2)3)22(25)28-12-21(24)23-16-6-8-18-20(10-16)30-13-29-18/h5-10,14H,4,11-13H2,1-3H3,(H,23,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 415.44 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2535407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).