1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone

C22H32N2O4 — CID 108544654

IUPAC1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C22H32N2O4/c1-2-27-19-11-6-7-12-20(19)28-17-21(25)23-13-8-14-24(16-15-23)22(26)18-9-4-3-5-10-18/h6-7,11-12,18H,2-5,8-10,13-17H2,1H3
InChIKeyHWXPARXDXNEFPJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone

1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone (PubChem CID 108544654) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
PubChem CID108544654
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C22H32N2O4/c1-2-27-19-11-6-7-12-20(19)28-17-21(25)23-13-8-14-24(16-15-23)22(26)18-9-4-3-5-10-18/h6-7,11-12,18H,2-5,8-10,13-17H2,1H3
InChIKeyHWXPARXDXNEFPJ-UHFFFAOYSA-N
XLogP3.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)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

1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 112823841
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632
1-(3-aminopiperidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 119378361
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone (CID 108544654) is 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The InChIKey is HWXPARXDXNEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-2-27-19-11-6-7-12-20(19)28-17-21(25)23-13-8-14-24(16-15-23)22(26)18-9-4-3-5-10-18/h6-7,11-12,18H,2-5,8-10,13-17H2,1H3.
What are the key properties of 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone?
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone has a molecular weight of 388.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone is sourced from PubChem (CID 108544654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).