1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

C27H38N2O3 — CID 108545354

IUPAC1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c30-25(8-4-13-32-24-6-2-1-3-7-24)28-9-5-10-29(12-11-28)26(31)20-27-17-21-14-22(18-27)16-23(15-21)19-27/h1-3,6-7,21-23H,4-5,8-20H2
InChIKeyFJKBAQXCBXDZEI-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (PubChem CID 108545354) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
PubChem CID108545354
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c30-25(8-4-13-32-24-6-2-1-3-7-24)28-9-5-10-29(12-11-28)26(31)20-27-17-21-14-22(18-27)16-23(15-21)19-27/h1-3,6-7,21-23H,4-5,8-20H2
InChIKeyFJKBAQXCBXDZEI-UHFFFAOYSA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534519
N-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]-4-phenoxybutanamide
CID 108553602
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (CID 108545354) is 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The InChIKey is FJKBAQXCBXDZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c30-25(8-4-13-32-24-6-2-1-3-7-24)28-9-5-10-29(12-11-28)26(31)20-27-17-21-14-22(18-27)16-23(15-21)19-27/h1-3,6-7,21-23H,4-5,8-20H2.
What are the key properties of 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one has a molecular weight of 438.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108545354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).