[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone

C20H22N2O3 — CID 113079614

IUPAC[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-3-4-16(11-15(14)2)20(23)22-9-7-21(8-10-22)17-5-6-18-19(12-17)25-13-24-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyYSZYHDWUFDCOSL-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.99
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 113079614) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID113079614
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-3-4-16(11-15(14)2)20(23)22-9-7-21(8-10-22)17-5-6-18-19(12-17)25-13-24-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyYSZYHDWUFDCOSL-UHFFFAOYSA-N
XLogP2.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
CID 2051749
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone (CID 113079614) is [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCO4)CC2)cc1C.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is YSZYHDWUFDCOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-3-4-16(11-15(14)2)20(23)22-9-7-21(8-10-22)17-5-6-18-19(12-17)25-13-24-18/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 113079614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).