1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C26H32N2O4 — CID 108546051

IUPAC1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O4/c1-3-32-23-11-7-21(8-12-23)19-26(31)28-16-4-15-27(17-18-28)25(30)14-13-24(29)22-9-5-20(2)6-10-22/h5-12H,3-4,13-19H2,1-2H3
InChIKeyYUXGAKNKZTYBKR-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.66
Rot. Bonds8

About 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108546051) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108546051
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O4/c1-3-32-23-11-7-21(8-12-23)19-26(31)28-16-4-15-27(17-18-28)25(30)14-13-24(29)22-9-5-20(2)6-10-22/h5-12H,3-4,13-19H2,1-2H3
InChIKeyYUXGAKNKZTYBKR-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108552056
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108546051) is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is CCOc1ccc(CC(=O)N2CCCN(C(=O)CCC(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is YUXGAKNKZTYBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-32-23-11-7-21(8-12-23)19-26(31)28-16-4-15-27(17-18-28)25(30)14-13-24(29)22-9-5-20(2)6-10-22/h5-12H,3-4,13-19H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 436.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108546051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).