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

C19H22N4O3 — CID 110809800

IUPAC2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H22N4O3/c1-15-5-2-3-6-17(15)26-14-18(24)22-9-4-10-23(12-11-22)19(25)16-13-20-7-8-21-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyAKRGGCKVFLWMJO-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.54
Rot. Bonds4

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

2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110809800) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110809800
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H22N4O3/c1-15-5-2-3-6-17(15)26-14-18(24)22-9-4-10-23(12-11-22)19(25)16-13-20-7-8-21-16/h2-3,5-8,13H,4,9-12,14H2,1H3
InChIKeyAKRGGCKVFLWMJO-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 108536995
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
3-[4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809804
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
2-(4-chlorophenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 55862707
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110809800) is 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1ccccc1OCC(=O)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is AKRGGCKVFLWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-15-5-2-3-6-17(15)26-14-18(24)22-9-4-10-23(12-11-22)19(25)16-13-20-7-8-21-16/h2-3,5-8,13H,4,9-12,14H2,1H3.
What are the key properties of 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110809800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).