[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H28N2O7 — CID 2058213

IUPAC[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1CN1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)OCO2
InChIInChI=1S/C23H28N2O7/c1-27-17-12-19-18(31-14-32-19)11-16(17)13-24-5-7-25(8-6-24)23(26)15-9-20(28-2)22(30-4)21(10-15)29-3/h9-12H,5-8,13-14H2,1-4H3
InChIKeyVZTNEFYOEXSKKK-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.41
Rot. Bonds7

About [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 2058213) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID2058213
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1CN1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)OCO2
InChIInChI=1S/C23H28N2O7/c1-27-17-12-19-18(31-14-32-19)11-16(17)13-24-5-7-25(8-6-24)23(26)15-9-20(28-2)22(30-4)21(10-15)29-3/h9-12H,5-8,13-14H2,1-4H3
InChIKeyVZTNEFYOEXSKKK-UHFFFAOYSA-N
XLogP2.41
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
N,N'-Bis(3,4,5-trimethoxylbenzoyl)-2-piperizinylmethyl 2,2-dimethylpropanoate
CID 131088
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Butanoic acid, 2-ethyl-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075901
Hexanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075902
2-Piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, acetate (ester)
CID 3075903
Butanoic acid, 3,3-dimethyl-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075904
Butanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075911
Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-
CID 120984
Chrysosporazine D
CID 146683261
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 2058213) is [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc2c(cc1CN1CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC1)OCO2.
What is the InChIKey of [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VZTNEFYOEXSKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-27-17-12-19-18(31-14-32-19)11-16(17)13-24-5-7-25(8-6-24)23(26)15-9-20(28-2)22(30-4)21(10-15)29-3/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 444.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 2058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).