1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine

C21H25NO4 — CID 56704145

IUPAC1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine
SMILESCCOc1cc(CN2CCCC2)ccc1Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO4/c1-2-23-20-13-16(15-22-9-3-4-10-22)5-7-19(20)26-17-6-8-18-21(14-17)25-12-11-24-18/h5-8,13-14H,2-4,9-12,15H2,1H3
InChIKeyJBFWWTDBUFHAOJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.24
Rot. Bonds6

About 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine (PubChem CID 56704145) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine
PubChem CID56704145
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine
SMILESCCOc1cc(CN2CCCC2)ccc1Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO4/c1-2-23-20-13-16(15-22-9-3-4-10-22)5-7-19(20)26-17-6-8-18-21(14-17)25-12-11-24-18/h5-8,13-14H,2-4,9-12,15H2,1H3
InChIKeyJBFWWTDBUFHAOJ-UHFFFAOYSA-N
XLogP4.24
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
1-[[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxyphenyl]methyl]pyrrolidine
CID 56710181
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[2-ethoxy-4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 84754907
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
N-[(3,4-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617256
[3-ethoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493596
1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole
CID 46980530
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
CID 169179173
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine (CID 56704145) is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine is CCOc1cc(CN2CCCC2)ccc1Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine?
The InChIKey is JBFWWTDBUFHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-23-20-13-16(15-22-9-3-4-10-22)5-7-19(20)26-17-6-8-18-21(14-17)25-12-11-24-18/h5-8,13-14H,2-4,9-12,15H2,1H3.
What are the key properties of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine?
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine has a molecular weight of 355.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-ethoxyphenyl]methyl]pyrrolidine is sourced from PubChem (CID 56704145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).