[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

C21H24N2O5 — CID 647808

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O5/c1-25-17-4-3-5-18(26-2)20(17)21(24)23-10-8-22(9-11-23)13-15-6-7-16-19(12-15)28-14-27-16/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyLEYFAHXUUFDOGS-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.39
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 647808) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID647808
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O5/c1-25-17-4-3-5-18(26-2)20(17)21(24)23-10-8-22(9-11-23)13-15-6-7-16-19(12-15)28-14-27-16/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyLEYFAHXUUFDOGS-UHFFFAOYSA-N
XLogP2.39
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Oxyberberine
CID 11066
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-
CID 120984
Narceine imide
CID 5459241
Chrysosporazine D
CID 146683261
3-(6-Ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
CID 10021739
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 1147780
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Chrysosporazine C
CID 146683260
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone
CID 7198545
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 647808) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is LEYFAHXUUFDOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-25-17-4-3-5-18(26-2)20(17)21(24)23-10-8-22(9-11-23)13-15-6-7-16-19(12-15)28-14-27-16/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 384.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 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]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 647808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).