2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C18H26N2O2 — CID 95749765

IUPAC2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H26N2O2/c1-4-8-19-9-5-10-20(12-11-19)18(21)14-22-17-7-6-15(2)16(3)13-17/h4,6-7,13H,1,5,8-12,14H2,2-3H3
InChIKeyDJQRYKJLXNGQGB-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.40
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 95749765) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID95749765
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H26N2O2/c1-4-8-19-9-5-10-20(12-11-19)18(21)14-22-17-7-6-15(2)16(3)13-17/h4,6-7,13H,1,5,8-12,14H2,2-3H3
InChIKeyDJQRYKJLXNGQGB-UHFFFAOYSA-N
XLogP2.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.40
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

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
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
CID 23905536
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546629
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
2-(3,4-dimethylphenoxy)-1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110308570

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 95749765) is 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)COc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is DJQRYKJLXNGQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-8-19-9-5-10-20(12-11-19)18(21)14-22-17-7-6-15(2)16(3)13-17/h4,6-7,13H,1,5,8-12,14H2,2-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 95749765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).