2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one

C21H32N2O3 — CID 108547004

IUPAC2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-3-18(4-2)21(25)23-14-9-13-22(15-16-23)20(24)12-8-17-26-19-10-6-5-7-11-19/h5-7,10-11,18H,3-4,8-9,12-17H2,1-2H3
InChIKeyFBZBUUKRJRIVEP-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.34
Rot. Bonds8

About 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547004) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547004
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-3-18(4-2)21(25)23-14-9-13-22(15-16-23)20(24)12-8-17-26-19-10-6-5-7-11-19/h5-7,10-11,18H,3-4,8-9,12-17H2,1-2H3
InChIKeyFBZBUUKRJRIVEP-UHFFFAOYSA-N
XLogP3.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.34
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

2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108547004) is 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FBZBUUKRJRIVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-3-18(4-2)21(25)23-14-9-13-22(15-16-23)20(24)12-8-17-26-19-10-6-5-7-11-19/h5-7,10-11,18H,3-4,8-9,12-17H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).