1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

C24H30N2O5 — CID 108547509

IUPAC1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-29-21-9-11-22(12-10-21)31-19-24(28)26-15-6-14-25(16-17-26)23(27)13-18-30-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-19H2,1H3
InChIKeyPGKULTGBGIOXPW-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.99
Rot. Bonds9

About 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (PubChem CID 108547509) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
PubChem CID108547509
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-2-29-21-9-11-22(12-10-21)31-19-24(28)26-15-6-14-25(16-17-26)23(27)13-18-30-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-19H2,1H3
InChIKeyPGKULTGBGIOXPW-UHFFFAOYSA-N
XLogP2.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (CID 108547509) is 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is CCOc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The InChIKey is PGKULTGBGIOXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-2-29-21-9-11-22(12-10-21)31-19-24(28)26-15-6-14-25(16-17-26)23(27)13-18-30-20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-19H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one has a molecular weight of 426.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 108547509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).