(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one

C18H23N5O3 — CID 97455188

IUPAC(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCNC(=O)[C@H]1Cc1nc(C)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O3/c1-3-22-7-6-19-18(24)14(22)11-17-20-12(2)21-23(17)13-4-5-15-16(10-13)26-9-8-25-15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyKDBLFIKKJXVMQK-CQSZACIVSA-N
MW357.41 g/mol
LogP0.71
Rot. Bonds4

About (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one

(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one (PubChem CID 97455188) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one
PubChem CID97455188
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one
SMILESCCN1CCNC(=O)[C@H]1Cc1nc(C)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O3/c1-3-22-7-6-19-18(24)14(22)11-17-20-12(2)21-23(17)13-4-5-15-16(10-13)26-9-8-25-15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyKDBLFIKKJXVMQK-CQSZACIVSA-N
XLogP0.71
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one with MolForge

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Related Compounds

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one
CID 97194548
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4035152
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72904926
2-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]pyrazolidin-3-yl]pyridine
CID 134127565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 146069840
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methylurea
CID 72894554
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 50974094

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one?
The IUPAC name of (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one (CID 97455188) is (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one.
What is the SMILES notation for (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one?
The canonical SMILES for (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one is CCN1CCNC(=O)[C@H]1Cc1nc(C)nn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one?
The InChIKey is KDBLFIKKJXVMQK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-22-7-6-19-18(24)14(22)11-17-20-12(2)21-23(17)13-4-5-15-16(10-13)26-9-8-25-15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,19,24)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one?
(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one has a molecular weight of 357.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one is sourced from PubChem (CID 97455188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).