2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C27H38N2O3 — CID 108545386

IUPAC2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c1-2-23-6-3-4-7-24(23)32-19-26(31)29-9-5-8-28(10-11-29)25(30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h3-4,6-7,20-22H,2,5,8-19H2,1H3
InChIKeyVDVPJOOGJIOLBC-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.30
Rot. Bonds6

About 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108545386) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108545386
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c1-2-23-6-3-4-7-24(23)32-19-26(31)29-9-5-8-28(10-11-29)25(30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h3-4,6-7,20-22H,2,5,8-19H2,1H3
InChIKeyVDVPJOOGJIOLBC-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(1-adamantyl)-N'-[2-(2-ethylphenoxy)acetyl]acetohydrazide
CID 55334349
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
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-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545393
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
2-(1-adamantyl)-N-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108551002
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849793
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108545386) is 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is CCc1ccccc1OCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is VDVPJOOGJIOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-2-23-6-3-4-7-24(23)32-19-26(31)29-9-5-8-28(10-11-29)25(30)18-27-15-20-12-21(16-27)14-22(13-20)17-27/h3-4,6-7,20-22H,2,5,8-19H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 438.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).