4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one

C23H36N2O4 — CID 108546973

IUPAC4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H36N2O4/c1-23(2,3)19-8-10-20(11-9-19)29-17-5-7-21(26)24-13-6-14-25(16-15-24)22(27)12-18-28-4/h8-11H,5-7,12-18H2,1-4H3
InChIKeyOGPKWXZIOHAYLR-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.24
Rot. Bonds8

About 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108546973) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108546973
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H36N2O4/c1-23(2,3)19-8-10-20(11-9-19)29-17-5-7-21(26)24-13-6-14-25(16-15-24)22(27)12-18-28-4/h8-11H,5-7,12-18H2,1-4H3
InChIKeyOGPKWXZIOHAYLR-UHFFFAOYSA-N
XLogP3.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
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
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108546973) is 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one is COCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is OGPKWXZIOHAYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-23(2,3)19-8-10-20(11-9-19)29-17-5-7-21(26)24-13-6-14-25(16-15-24)22(27)12-18-28-4/h8-11H,5-7,12-18H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 404.55 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108546973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).