ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate

C21H24ClNO5 — CID 21019922

IUPACethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC(Oc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO5/c1-3-25-21(24)13-23(2)11-10-18(15-4-6-16(22)7-5-15)28-17-8-9-19-20(12-17)27-14-26-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3
InChIKeySEGOWPISOYVQGW-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.07
Rot. Bonds9

About ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate

ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate (PubChem CID 21019922) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate
PubChem CID21019922
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Nameethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC(Oc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO5/c1-3-25-21(24)13-23(2)11-10-18(15-4-6-16(22)7-5-15)28-17-8-9-19-20(12-17)27-14-26-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3
InChIKeySEGOWPISOYVQGW-UHFFFAOYSA-N
XLogP4.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
CID 22679162
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
CID 42869856
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[2-(4-chlorophenoxy)ethyl-methylamino]acetamide
CID 24506838
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]acetate
CID 66362773
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
lithium 2-[[(3S)-3-(3,4-dichlorophenoxy)-3-phenylpropyl]-methylamino]acetate
CID 101120665
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate (CID 21019922) is ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate is CCOC(=O)CN(C)CCC(Oc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate?
The InChIKey is SEGOWPISOYVQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-3-25-21(24)13-23(2)11-10-18(15-4-6-16(22)7-5-15)28-17-8-9-19-20(12-17)27-14-26-19/h4-9,12,18H,3,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate?
ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate has a molecular weight of 405.88 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate is sourced from PubChem (CID 21019922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).