[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone

C20H22N2O5 — CID 17421616

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIInChI=1S/C20H22N2O5/c1-25-17-4-2-3-15(19(17)23)20(24)22-9-7-21(8-10-22)12-14-5-6-16-18(11-14)27-13-26-16/h2-6,11,23H,7-10,12-13H2,1H3
InChIKeyIMPJDJSXFPYTCY-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.09
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone (PubChem CID 17421616) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
PubChem CID17421616
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O
InChIInChI=1S/C20H22N2O5/c1-25-17-4-2-3-15(19(17)23)20(24)22-9-7-21(8-10-22)12-14-5-6-16-18(11-14)27-13-26-16/h2-6,11,23H,7-10,12-13H2,1H3
InChIKeyIMPJDJSXFPYTCY-UHFFFAOYSA-N
XLogP2.09
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
CID 10694348
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 13369901
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 28868765
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone (CID 17421616) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone?
The InChIKey is IMPJDJSXFPYTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-17-4-2-3-15(19(17)23)20(24)22-9-7-21(8-10-22)12-14-5-6-16-18(11-14)27-13-26-16/h2-6,11,23H,7-10,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone has a molecular weight of 370.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 17421616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).