(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone

C20H22N2O3 — CID 128878274

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-19(25-18-10-6-5-9-17(18)24-14)20(23)22-12-11-21-13-16(22)15-7-3-2-4-8-15/h2-10,14,16,19,21H,11-13H2,1H3
InChIKeyBCEANMCTIMTMFS-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.39
Rot. Bonds2

About (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone (PubChem CID 128878274) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone
PubChem CID128878274
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-19(25-18-10-6-5-9-17(18)24-14)20(23)22-12-11-21-13-16(22)15-7-3-2-4-8-15/h2-10,14,16,19,21H,11-13H2,1H3
InChIKeyBCEANMCTIMTMFS-UHFFFAOYSA-N
XLogP2.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylpiperazine-1-carbonyl chloride
CID 154387784
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
morpholin-4-yl-(2-phenylpiperazin-1-yl)methanone
CID 128846745
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
2-ethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 82246038
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
(2-methylpyrazol-3-yl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 124995782
(1-methylpyrazol-3-yl)-[(2S)-2-phenylpiperazin-1-yl]methanone
CID 125020826
2,3-dihydro-1-benzofuran-2-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740500
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
(2-methoxyphenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 95001107

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone (CID 128878274) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone is CC1Oc2ccccc2OC1C(=O)N1CCNCC1c1ccccc1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone?
The InChIKey is BCEANMCTIMTMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-19(25-18-10-6-5-9-17(18)24-14)20(23)22-12-11-21-13-16(22)15-7-3-2-4-8-15/h2-10,14,16,19,21H,11-13H2,1H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(2-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 128878274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).