1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

C23H25NO7 — CID 4826965

IUPAC1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C23H25NO7/c1-2-27-20-12-16(23(26)31-17-7-9-19-21(13-17)30-15-29-19)6-8-18(20)28-14-22(25)24-10-4-3-5-11-24/h6-9,12-13H,2-5,10-11,14-15H2,1H3
InChIKeyZHHRXURRRZFRIR-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.42
Rot. Bonds7

About 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (PubChem CID 4826965) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
PubChem CID4826965
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C23H25NO7/c1-2-27-20-12-16(23(26)31-17-7-9-19-21(13-17)30-15-29-19)6-8-18(20)28-14-22(25)24-10-4-3-5-11-24/h6-9,12-13H,2-5,10-11,14-15H2,1H3
InChIKeyZHHRXURRRZFRIR-UHFFFAOYSA-N
XLogP3.42
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 30786174
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 100641368
2-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 42997091
1-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-N-methylpiperidine-4-carboxamide
CID 43064079
N-(1-aminopropan-2-yl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119582017
N-benzyl-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 29260956
3-ethoxy-N-ethyl-N-naphthalen-2-yl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 60607400

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (CID 4826965) is 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is CCOc1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The InChIKey is ZHHRXURRRZFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-2-27-20-12-16(23(26)31-17-7-9-19-21(13-17)30-15-29-19)6-8-18(20)28-14-22(25)24-10-4-3-5-11-24/h6-9,12-13H,2-5,10-11,14-15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate has a molecular weight of 427.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is sourced from PubChem (CID 4826965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).