1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole

C18H20N4O2 — CID 46980217

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole
SMILESCCn1cc(-c2cncn2CCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C18H20N4O2/c1-2-22-12-15(10-20-22)16-11-19-13-21(16)6-5-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9-13H,2,5-8H2,1H3
InChIKeyPMBBJKXTXFJIGC-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole (PubChem CID 46980217) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole
PubChem CID46980217
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole
SMILESCCn1cc(-c2cncn2CCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C18H20N4O2/c1-2-22-12-15(10-20-22)16-11-19-13-21(16)6-5-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9-13H,2,5-8H2,1H3
InChIKeyPMBBJKXTXFJIGC-UHFFFAOYSA-N
XLogP2.78
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole (CID 46980217) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole is CCn1cc(-c2cncn2CCc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole?
The InChIKey is PMBBJKXTXFJIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-2-22-12-15(10-20-22)16-11-19-13-21(16)6-5-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9-13H,2,5-8H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole has a molecular weight of 324.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-ethylpyrazol-4-yl)imidazole is sourced from PubChem (CID 46980217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).