1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone

C22H27N3O3 — CID 78694659

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
SMILESCC(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-17(19-5-3-2-4-6-19)23-14-22(26)25-11-9-24(10-12-25)15-18-7-8-20-21(13-18)28-16-27-20/h2-8,13,17,23H,9-12,14-16H2,1H3
InChIKeyANBYCQHNCJYELG-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.41
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone (PubChem CID 78694659) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
PubChem CID78694659
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
SMILESCC(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-17(19-5-3-2-4-6-19)23-14-22(26)25-11-9-24(10-12-25)15-18-7-8-20-21(13-18)28-16-27-20/h2-8,13,17,23H,9-12,14-16H2,1H3
InChIKeyANBYCQHNCJYELG-UHFFFAOYSA-N
XLogP2.41
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone (CID 78694659) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone is CC(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The InChIKey is ANBYCQHNCJYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17(19-5-3-2-4-6-19)23-14-22(26)25-11-9-24(10-12-25)15-18-7-8-20-21(13-18)28-16-27-20/h2-8,13,17,23H,9-12,14-16H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone has a molecular weight of 381.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone is sourced from PubChem (CID 78694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).