1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone

C14H18N2O3 — CID 798684

IUPAC1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O3/c1-2-15-5-7-16(8-6-15)14(17)11-3-4-12-13(9-11)19-10-18-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyLRWJWLNWIMPWAA-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.19
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone (PubChem CID 798684) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
PubChem CID798684
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O3/c1-2-15-5-7-16(8-6-15)14(17)11-3-4-12-13(9-11)19-10-18-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyLRWJWLNWIMPWAA-UHFFFAOYSA-N
XLogP1.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 108569973
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone (CID 798684) is 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is LRWJWLNWIMPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-15-5-7-16(8-6-15)14(17)11-3-4-12-13(9-11)19-10-18-12/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 798684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).