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

C28H38N2O3 — CID 108546967

IUPAC4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)24-13-15-25(16-14-24)33-22-7-11-26(31)29-18-8-19-30(21-20-29)27(32)17-12-23-9-5-4-6-10-23/h4-6,9-10,13-16H,7-8,11-12,17-22H2,1-3H3
InChIKeyZNAGKOYHVCAEQF-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.84
Rot. Bonds8

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

4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108546967) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108546967
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)24-13-15-25(16-14-24)33-22-7-11-26(31)29-18-8-19-30(21-20-29)27(32)17-12-23-9-5-4-6-10-23/h4-6,9-10,13-16H,7-8,11-12,17-22H2,1-3H3
InChIKeyZNAGKOYHVCAEQF-UHFFFAOYSA-N
XLogP4.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
CID 9118292
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108546967) is 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZNAGKOYHVCAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-28(2,3)24-13-15-25(16-14-24)33-22-7-11-26(31)29-18-8-19-30(21-20-29)27(32)17-12-23-9-5-4-6-10-23/h4-6,9-10,13-16H,7-8,11-12,17-22H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 450.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108546967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).