1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C18H23N5O3 — CID 31338497

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H23N5O3/c24-18(3-4-23-14-19-13-20-23)22-7-5-21(6-8-22)12-15-1-2-16-17(11-15)26-10-9-25-16/h1-2,11,13-14H,3-10,12H2
InChIKeyFFMQPWJBWQGPMB-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.78
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 31338497) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID31338497
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H23N5O3/c24-18(3-4-23-14-19-13-20-23)22-7-5-21(6-8-22)12-15-1-2-16-17(11-15)26-10-9-25-16/h1-2,11,13-14H,3-10,12H2
InChIKeyFFMQPWJBWQGPMB-UHFFFAOYSA-N
XLogP0.78
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 29218215
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 134036629
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 37321212
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9319611
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 31338497) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is FFMQPWJBWQGPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-18(3-4-23-14-19-13-20-23)22-7-5-21(6-8-22)12-15-1-2-16-17(11-15)26-10-9-25-16/h1-2,11,13-14H,3-10,12H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 357.41 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 31338497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).