[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone

C16H20N2O3 — CID 119403427

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
SMILESO=C(C1CC1c1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C16H20N2O3/c19-16(18-5-3-17-4-6-18)13-10-12(13)11-1-2-14-15(9-11)21-8-7-20-14/h1-2,9,12-13,17H,3-8,10H2
InChIKeyYHLWIZKUORQQHG-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.99
Rot. Bonds2

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone (PubChem CID 119403427) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
PubChem CID119403427
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
SMILESO=C(C1CC1c1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C16H20N2O3/c19-16(18-5-3-17-4-6-18)13-10-12(13)11-1-2-14-15(9-11)21-8-7-20-14/h1-2,9,12-13,17H,3-8,10H2
InChIKeyYHLWIZKUORQQHG-UHFFFAOYSA-N
XLogP0.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
[4-(1-aminoethyl)piperidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 119520451
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide
CID 119448722
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119448721
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120736182
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740396
[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 51893754
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 120805419

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone (CID 119403427) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone is O=C(C1CC1c1ccc2c(c1)OCCO2)N1CCNCC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone?
The InChIKey is YHLWIZKUORQQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16(18-5-3-17-4-6-18)13-10-12(13)11-1-2-14-15(9-11)21-8-7-20-14/h1-2,9,12-13,17H,3-8,10H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone has a molecular weight of 288.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 119403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).