[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C23H27NO7 — CID 16503174

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C23H27NO7/c1-14(2)11-28-18-8-6-17(10-20(18)27-4)23(26)29-12-22(25)24-15(3)16-5-7-19-21(9-16)31-13-30-19/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)
InChIKeyYVUFQJWAKOEVNU-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.49
Rot. Bonds9

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 16503174) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID16503174
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C23H27NO7/c1-14(2)11-28-18-8-6-17(10-20(18)27-4)23(26)29-12-22(25)24-15(3)16-5-7-19-21(9-16)31-13-30-19/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)
InChIKeyYVUFQJWAKOEVNU-UHFFFAOYSA-N
XLogP3.49
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.49
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] 4-(2-methylpropoxy)benzoate
CID 7194364
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535407
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 16503174) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1OCC(C)C.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is YVUFQJWAKOEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-14(2)11-28-18-8-6-17(10-20(18)27-4)23(26)29-12-22(25)24-15(3)16-5-7-19-21(9-16)31-13-30-19/h5-10,14-15H,11-13H2,1-4H3,(H,24,25).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 429.47 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 16503174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).