3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

C25H32N2O4 — CID 108546674

IUPAC3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCCc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O4/c1-2-7-21-10-12-23(13-11-21)31-20-25(29)27-16-6-15-26(17-18-27)24(28)14-19-30-22-8-4-3-5-9-22/h3-5,8-13H,2,6-7,14-20H2,1H3
InChIKeyAKGHXJMKJYAPHY-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.55
Rot. Bonds9

About 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108546674) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID108546674
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCCc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O4/c1-2-7-21-10-12-23(13-11-21)31-20-25(29)27-16-6-15-26(17-18-27)24(28)14-19-30-22-8-4-3-5-9-22/h3-5,8-13H,2,6-7,14-20H2,1H3
InChIKeyAKGHXJMKJYAPHY-UHFFFAOYSA-N
XLogP3.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
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-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009
methyl 4-[2-(4-propylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568845
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
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 108546674) is 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCCc1ccc(OCC(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AKGHXJMKJYAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-2-7-21-10-12-23(13-11-21)31-20-25(29)27-16-6-15-26(17-18-27)24(28)14-19-30-22-8-4-3-5-9-22/h3-5,8-13H,2,6-7,14-20H2,1H3.
What are the key properties of 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108546674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).