2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C17H24N2O2 — CID 95749781

IUPAC2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-9-18-10-4-11-19(13-12-18)17(20)14-21-16-7-5-15(2)6-8-16/h3,5-8H,1,4,9-14H2,2H3
InChIKeyYSHFCLQZOSWYOQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.09
Rot. Bonds5

About 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 95749781) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID95749781
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-9-18-10-4-11-19(13-12-18)17(20)14-21-16-7-5-15(2)6-8-16/h3,5-8H,1,4,9-14H2,2H3
InChIKeyYSHFCLQZOSWYOQ-UHFFFAOYSA-N
XLogP2.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
2-naphthalen-2-yloxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749780
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749959
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
2-(4-ethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6465047
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 95749781) is 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)COc2ccc(C)cc2)CC1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is YSHFCLQZOSWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-9-18-10-4-11-19(13-12-18)17(20)14-21-16-7-5-15(2)6-8-16/h3,5-8H,1,4,9-14H2,2H3.
What are the key properties of 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 288.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 95749781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).