[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone

C23H28N2O5 — CID 31362141

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1C
InChIInChI=1S/C23H28N2O5/c1-16-20(27-2)13-18(14-21(16)28-3)23(26)25-8-6-24(7-9-25)15-17-4-5-19-22(12-17)30-11-10-29-19/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyKMTXHLAMENPTKU-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.74
Rot. Bonds5

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone (PubChem CID 31362141) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
PubChem CID31362141
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1C
InChIInChI=1S/C23H28N2O5/c1-16-20(27-2)13-18(14-21(16)28-3)23(26)25-8-6-24(7-9-25)15-17-4-5-19-22(12-17)30-11-10-29-19/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyKMTXHLAMENPTKU-UHFFFAOYSA-N
XLogP2.74
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24643450
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 36939720
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone (CID 31362141) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1C.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone?
The InChIKey is KMTXHLAMENPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-20(27-2)13-18(14-21(16)28-3)23(26)25-8-6-24(7-9-25)15-17-4-5-19-22(12-17)30-11-10-29-19/h4-5,12-14H,6-11,15H2,1-3H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone is sourced from PubChem (CID 31362141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).