3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

C18H23N3O3 — CID 108543385

IUPAC3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H23N3O3/c1-2-15-6-3-4-7-16(15)24-14-18(23)21-11-5-10-20(12-13-21)17(22)8-9-19/h3-4,6-7H,2,5,8,10-14H2,1H3
InChIKeyUSMDCJDDJWVAOP-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.60
Rot. Bonds5

About 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543385) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543385
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H23N3O3/c1-2-15-6-3-4-7-16(15)24-14-18(23)21-11-5-10-20(12-13-21)17(22)8-9-19/h3-4,6-7H,2,5,8,10-14H2,1H3
InChIKeyUSMDCJDDJWVAOP-UHFFFAOYSA-N
XLogP1.60
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile 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

N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(2-ethylphenoxy)acetamide
CID 108557028
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545386
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
prop-2-enyl 4-[2-(2-ethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108569944
2-(2-ethylphenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95606814
2-methylpropyl 4-[2-(2-ethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108569933
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 108533558
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543385) is 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is CCc1ccccc1OCC(=O)N1CCCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is USMDCJDDJWVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-15-6-3-4-7-16(15)24-14-18(23)21-11-5-10-20(12-13-21)17(22)8-9-19/h3-4,6-7H,2,5,8,10-14H2,1H3.
What are the key properties of 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 329.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).