2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C19H22N4O4 — CID 108545528

IUPAC2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H22N4O4/c1-14(27-16-5-3-15(24)4-6-16)18(25)22-9-2-10-23(12-11-22)19(26)17-13-20-7-8-21-17/h3-8,13-14,24H,2,9-12H2,1H3
InChIKeyKEJBQXYCWUZLCX-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.32
Rot. Bonds4

About 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108545528) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108545528
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C19H22N4O4/c1-14(27-16-5-3-15(24)4-6-16)18(25)22-9-2-10-23(12-11-22)19(26)17-13-20-7-8-21-17/h3-8,13-14,24H,2,9-12H2,1H3
InChIKeyKEJBQXYCWUZLCX-UHFFFAOYSA-N
XLogP1.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108534701
2-(4-propan-2-ylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536055
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546749
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
2-chloro-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108569993
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 108545528) is 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KEJBQXYCWUZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-14(27-16-5-3-15(24)4-6-16)18(25)22-9-2-10-23(12-11-22)19(26)17-13-20-7-8-21-17/h3-8,13-14,24H,2,9-12H2,1H3.
What are the key properties of 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 370.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108545528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).