2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride

C14H18ClN2O3- — CID 53314046

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
SMILESCN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1.[Cl-]
InChIInChI=1S/C14H18N2O3.ClH/c1-15-4-6-16(7-5-15)14(17)11-2-3-12-13(10-11)19-9-8-18-12;/h2-3,10H,4-9H2,1H3;1H/p-1
InChIKeyQBCMXLILEKXZAI-UHFFFAOYSA-M
MW297.76 g/mol
LogP-2.15
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride (PubChem CID 53314046) has the molecular formula C14H18ClN2O3- and a molecular weight of 297.76 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
PubChem CID53314046
Molecular FormulaC14H18ClN2O3-
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
SMILESCN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1.[Cl-]
InChIInChI=1S/C14H18N2O3.ClH/c1-15-4-6-16(7-5-15)14(17)11-2-3-12-13(10-11)19-9-8-18-12;/h2-3,10H,4-9H2,1H3;1H/p-1
InChIKeyQBCMXLILEKXZAI-UHFFFAOYSA-M
XLogP-2.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084254
2,3-dihydro-1,4-benzodioxin-6-yl(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30454724
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32503491
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride (CID 53314046) is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride is CN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1.[Cl-].
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride?
The InChIKey is QBCMXLILEKXZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O3.ClH/c1-15-4-6-16(7-5-15)14(17)11-2-3-12-13(10-11)19-9-8-18-12;/h2-3,10H,4-9H2,1H3;1H/p-1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride?
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride has a molecular weight of 297.76 g/mol, XLogP of -2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride is sourced from PubChem (CID 53314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).