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

C22H25ClN2O4 — CID 108547297

IUPAC1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c23-18-7-9-20(10-8-18)29-17-22(27)25-13-4-12-24(14-15-25)21(26)11-16-28-19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2
InChIKeySPZVOXKQJIXTDE-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.25
Rot. Bonds7

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

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (PubChem CID 108547297) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
PubChem CID108547297
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O4/c23-18-7-9-20(10-8-18)29-17-22(27)25-13-4-12-24(14-15-25)21(26)11-16-28-19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2
InChIKeySPZVOXKQJIXTDE-UHFFFAOYSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
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]-2-methoxyethanone
CID 108547312
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110358802
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (CID 108547297) is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The InChIKey is SPZVOXKQJIXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c23-18-7-9-20(10-8-18)29-17-22(27)25-13-4-12-24(14-15-25)21(26)11-16-28-19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one has a molecular weight of 416.91 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 108547297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).