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

C21H24N2O3 — CID 31361933

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-2-5-18(6-3-16)21(24)23-10-8-22(9-11-23)15-17-4-7-19-20(14-17)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3
InChIKeyHOZPVGXXHVPNJP-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.72
Rot. Bonds3

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

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 31361933) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID31361933
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-2-5-18(6-3-16)21(24)23-10-8-22(9-11-23)15-17-4-7-19-20(14-17)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3
InChIKeyHOZPVGXXHVPNJP-UHFFFAOYSA-N
XLogP2.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[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]-(3-methylthiophen-2-yl)methanone
CID 31637133
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzamide
CID 46054625
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone (CID 31361933) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is HOZPVGXXHVPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-2-5-18(6-3-16)21(24)23-10-8-22(9-11-23)15-17-4-7-19-20(14-17)26-13-12-25-19/h2-7,14H,8-13,15H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 31361933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).