3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride

C23H32Cl2N2O2 — CID 110177438

IUPAC3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride
SMILESCOC(C[NH+]1CCC[NH+](CCC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C23H30N2O2.2ClH/c1-27-23(21-11-6-3-7-12-21)19-25-15-8-14-24(17-18-25)16-13-22(26)20-9-4-2-5-10-20;;/h2-7,9-12,23H,8,13-19H2,1H3;2*1H
InChIKeyYTXGDUZLBMTKES-UHFFFAOYSA-N
MW439.43 g/mol
LogP-5.17
Rot. Bonds8

About 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride

3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride (PubChem CID 110177438) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride.

Molecular Properties

Compound Name3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride
PubChem CID110177438
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC Name3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride
SMILESCOC(C[NH+]1CCC[NH+](CCC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C23H30N2O2.2ClH/c1-27-23(21-11-6-3-7-12-21)19-25-15-8-14-24(17-18-25)16-13-22(26)20-9-4-2-5-10-20;;/h2-7,9-12,23H,8,13-19H2,1H3;2*1H
InChIKeyYTXGDUZLBMTKES-UHFFFAOYSA-N
XLogP-5.17
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 5-5.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride with MolForge

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Related Compounds

1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
CID 110177295
1,6-diphenyl-2-(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 4919371
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
CID 6956995
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
(3S)-3-(2-fluorophenyl)-3-methoxy-1-phenylpropan-1-one
CID 102007024
3-methoxy-3-phenylpropanoic acid
CID 13379217
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
2,2-diphenyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide chloride
CID 44662856
1-phenyl-2-pyrrolidin-1-ium-1-ylethanone bromide
CID 140582432
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride?
The IUPAC name of 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride (CID 110177438) is 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride.
What is the SMILES notation for 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride?
The canonical SMILES for 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride is COC(C[NH+]1CCC[NH+](CCC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride?
The InChIKey is YTXGDUZLBMTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.2ClH/c1-27-23(21-11-6-3-7-12-21)19-25-15-8-14-24(17-18-25)16-13-22(26)20-9-4-2-5-10-20;;/h2-7,9-12,23H,8,13-19H2,1H3;2*1H.
What are the key properties of 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride?
3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride has a molecular weight of 439.43 g/mol, XLogP of -5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-2-phenylethyl)-1,4-diazepane-1,4-diium-1-yl]-1-phenylpropan-1-one dichloride is sourced from PubChem (CID 110177438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).