2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone

C18H22N4O2 — CID 138385444

IUPAC2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(c2cnccn2)CC1
InChIInChI=1S/C18H22N4O2/c1-24-16-6-3-2-5-15(16)13-18(23)22-10-4-9-21(11-12-22)17-14-19-7-8-20-17/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyZWQIDBHBTCYPNN-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.77
Rot. Bonds4

About 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone

2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 138385444) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID138385444
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(c2cnccn2)CC1
InChIInChI=1S/C18H22N4O2/c1-24-16-6-3-2-5-15(16)13-18(23)22-10-4-9-21(11-12-22)17-14-19-7-8-20-17/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyZWQIDBHBTCYPNN-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
N-[2-(2-methoxyphenyl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 33384548
2-(4-methoxyphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023151
2-(2-methoxyphenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336416
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
N-[2-(2-methoxyphenyl)ethyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146911
2-(3-bromo-2-fluorophenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 146022604
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
1-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 138379026
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 138386362
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone (CID 138385444) is 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone is COc1ccccc1CC(=O)N1CCCN(c2cnccn2)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ZWQIDBHBTCYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-16-6-3-2-5-15(16)13-18(23)22-10-4-9-21(11-12-22)17-14-19-7-8-20-17/h2-3,5-8,14H,4,9-13H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone?
2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 138385444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).