4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C24H32N4O3 — CID 108546976

IUPAC4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1
InChIInChI=1S/C24H32N4O3/c1-24(2,3)19-7-9-20(10-8-19)31-17-4-6-22(29)27-13-5-14-28(16-15-27)23(30)21-18-25-11-12-26-21/h7-12,18H,4-6,13-17H2,1-3H3
InChIKeyCYXZCXNIISYBKI-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.31
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108546976) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108546976
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1
InChIInChI=1S/C24H32N4O3/c1-24(2,3)19-7-9-20(10-8-19)31-17-4-6-22(29)27-13-5-14-28(16-15-27)23(30)21-18-25-11-12-26-21/h7-12,18H,4-6,13-17H2,1-3H3
InChIKeyCYXZCXNIISYBKI-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 137340312
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
CID 9118292
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
CID 108541737

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 108546976) is 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is CYXZCXNIISYBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-24(2,3)19-7-9-20(10-8-19)31-17-4-6-22(29)27-13-5-14-28(16-15-27)23(30)21-18-25-11-12-26-21/h7-12,18H,4-6,13-17H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 424.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).