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

C22H36N2O4 — CID 108545393

IUPAC2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H36N2O4/c1-27-7-8-28-16-21(26)24-4-2-3-23(5-6-24)20(25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-16H2,1H3
InChIKeyJVHCGGBCURUPKP-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.32
Rot. Bonds7

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

2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108545393) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108545393
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H36N2O4/c1-27-7-8-28-16-21(26)24-4-2-3-23(5-6-24)20(25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-16H2,1H3
InChIKeyJVHCGGBCURUPKP-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108545393) is 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone is COCCOCC(=O)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is JVHCGGBCURUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-27-7-8-28-16-21(26)24-4-2-3-23(5-6-24)20(25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h17-19H,2-16H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 392.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).