2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H24N4O3 — CID 108547981

IUPAC2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C20H24N4O3/c1-2-16-6-3-4-7-18(16)27-15-19(25)23-10-5-11-24(13-12-23)20(26)17-14-21-8-9-22-17/h3-4,6-9,14H,2,5,10-13,15H2,1H3
InChIKeyZOGADBGDQMLUNM-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.79
Rot. Bonds5

About 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108547981) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108547981
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C20H24N4O3/c1-2-16-6-3-4-7-18(16)27-15-19(25)23-10-5-11-24(13-12-23)20(26)17-14-21-8-9-22-17/h3-4,6-9,14H,2,5,10-13,15H2,1H3
InChIKeyZOGADBGDQMLUNM-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 108536995
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
2-(4-chlorophenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 55862707
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 108533558
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108547981) is 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CCc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZOGADBGDQMLUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-16-6-3-4-7-18(16)27-15-19(25)23-10-5-11-24(13-12-23)20(26)17-14-21-8-9-22-17/h3-4,6-9,14H,2,5,10-13,15H2,1H3.
What are the key properties of 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).