ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate

C24H29FN2O4 — CID 157374650

IUPACethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccc3c(c2)OCCO3)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4/c1-2-29-24(28)14-21-17-26(9-10-27(21)16-18-3-6-20(25)7-4-18)15-19-5-8-22-23(13-19)31-12-11-30-22/h3-8,13,21H,2,9-12,14-17H2,1H3
InChIKeyBKEGNPCCJDBYTM-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.24
Rot. Bonds7

About ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate

ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate (PubChem CID 157374650) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate
PubChem CID157374650
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2ccc3c(c2)OCCO3)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4/c1-2-29-24(28)14-21-17-26(9-10-27(21)16-18-3-6-20(25)7-4-18)15-19-5-8-22-23(13-19)31-12-11-30-22/h3-8,13,21H,2,9-12,14-17H2,1H3
InChIKeyBKEGNPCCJDBYTM-UHFFFAOYSA-N
XLogP3.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28882367
ethyl 2-[4-(pyridin-4-ylmethyl)-1-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
CID 158088192
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45206531
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51630860
ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
CID 25382149
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;ethyl 2-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
CID 161098224
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate (CID 157374650) is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2ccc3c(c2)OCCO3)CCN1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate?
The InChIKey is BKEGNPCCJDBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-2-29-24(28)14-21-17-26(9-10-27(21)16-18-3-6-20(25)7-4-18)15-19-5-8-22-23(13-19)31-12-11-30-22/h3-8,13,21H,2,9-12,14-17H2,1H3.
What are the key properties of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate?
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate has a molecular weight of 428.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 157374650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).