3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile

C18H23N3O3 — CID 108543343

IUPAC3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3/c19-10-9-18(23)21-12-5-11-20(13-14-21)17(22)8-4-15-24-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-9,11-15H2
InChIKeyCTUHLPLSHMOGDA-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.82
Rot. Bonds6

About 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile

3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile (PubChem CID 108543343) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
PubChem CID108543343
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3/c19-10-9-18(23)21-12-5-11-20(13-14-21)17(22)8-4-15-24-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-9,11-15H2
InChIKeyCTUHLPLSHMOGDA-UHFFFAOYSA-N
XLogP1.82
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.82
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-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
phenyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567480
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile (CID 108543343) is 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile is N#CCC(=O)N1CCCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile?
The InChIKey is CTUHLPLSHMOGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-10-9-18(23)21-12-5-11-20(13-14-21)17(22)8-4-15-24-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-9,11-15H2.
What are the key properties of 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile?
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile has a molecular weight of 329.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile is sourced from PubChem (CID 108543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).