(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone

C13H17N3O3 — CID 82550269

IUPAC(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone
SMILESNc1cc2c(cc1C(=O)N1CCNCC1)OCCO2
InChIInChI=1S/C13H17N3O3/c14-10-8-12-11(18-5-6-19-12)7-9(10)13(17)16-3-1-15-2-4-16/h7-8,15H,1-6,14H2
InChIKeyNVSYWUMVNJMBKZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.09
Rot. Bonds1

About (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone

(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone (PubChem CID 82550269) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone
PubChem CID82550269
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone
SMILESNc1cc2c(cc1C(=O)N1CCNCC1)OCCO2
InChIInChI=1S/C13H17N3O3/c14-10-8-12-11(18-5-6-19-12)7-9(10)13(17)16-3-1-15-2-4-16/h7-8,15H,1-6,14H2
InChIKeyNVSYWUMVNJMBKZ-UHFFFAOYSA-N
XLogP0.09
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62137118
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
(4-amino-2-chlorophenyl)-piperazin-1-ylmethanone;dihydrochloride
CID 155098558
(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone
CID 82511892
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103543276
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 95491466
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dichlorophenyl)methanone
CID 7148513

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone (CID 82550269) is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone is Nc1cc2c(cc1C(=O)N1CCNCC1)OCCO2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone?
The InChIKey is NVSYWUMVNJMBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-10-8-12-11(18-5-6-19-12)7-9(10)13(17)16-3-1-15-2-4-16/h7-8,15H,1-6,14H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone?
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone has a molecular weight of 263.30 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82550269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).