3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one

C17H24N2O2 — CID 95749959

IUPAC3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2/c1-2-10-18-11-6-12-19(14-13-18)17(20)9-15-21-16-7-4-3-5-8-16/h2-5,7-8H,1,6,9-15H2
InChIKeyHZPMOAIAXUUCHL-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.18
Rot. Bonds6

About 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one

3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 95749959) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID95749959
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C17H24N2O2/c1-2-10-18-11-6-12-19(14-13-18)17(20)9-15-21-16-7-4-3-5-8-16/h2-5,7-8H,1,6,9-15H2
InChIKeyHZPMOAIAXUUCHL-UHFFFAOYSA-N
XLogP2.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 113072705
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
2-naphthalen-2-yloxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749780
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (CID 95749959) is 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is C=CCN1CCCN(C(=O)CCOc2ccccc2)CC1.
What is the InChIKey of 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is HZPMOAIAXUUCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-10-18-11-6-12-19(14-13-18)17(20)9-15-21-16-7-4-3-5-8-16/h2-5,7-8H,1,6,9-15H2.
What are the key properties of 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 95749959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).