2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C21H25N3O4 — CID 108998693

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25N3O4/c1-26-18-5-3-2-4-17(18)23-8-10-24(11-9-23)21(25)14-22-13-16-6-7-19-20(12-16)28-15-27-19/h2-7,12,22H,8-11,13-15H2,1H3
InChIKeyWFCNDZFDFGMXDG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.86
Rot. Bonds6

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

2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 108998693) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID108998693
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H25N3O4/c1-26-18-5-3-2-4-17(18)23-8-10-24(11-9-23)21(25)14-22-13-16-6-7-19-20(12-16)28-15-27-19/h2-7,12,22H,8-11,13-15H2,1H3
InChIKeyWFCNDZFDFGMXDG-UHFFFAOYSA-N
XLogP1.86
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113108282
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201324
2-[(3,4-dimethoxyphenyl)methylamino]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866522
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029504
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843583
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 108998693) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CNCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WFCNDZFDFGMXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-18-5-3-2-4-17(18)23-8-10-24(11-9-23)21(25)14-22-13-16-6-7-19-20(12-16)28-15-27-19/h2-7,12,22H,8-11,13-15H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).