4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C23H27N3O2 — CID 31118906

IUPAC4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c24-18-20-9-11-21(12-10-20)19-25-13-5-14-26(16-15-25)23(27)8-4-17-28-22-6-2-1-3-7-22/h1-3,6-7,9-12H,4-5,8,13-17,19H2
InChIKeyCLSONUIYOKSART-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.45
Rot. Bonds7

About 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31118906) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31118906
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c24-18-20-9-11-21(12-10-20)19-25-13-5-14-26(16-15-25)23(27)8-4-17-28-22-6-2-1-3-7-22/h1-3,6-7,9-12H,4-5,8,13-17,19H2
InChIKeyCLSONUIYOKSART-UHFFFAOYSA-N
XLogP3.45
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31118906) is 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is CLSONUIYOKSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c24-18-20-9-11-21(12-10-20)19-25-13-5-14-26(16-15-25)23(27)8-4-17-28-22-6-2-1-3-7-22/h1-3,6-7,9-12H,4-5,8,13-17,19H2.
What are the key properties of 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31118906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).