1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

C23H32F3N3O5 — CID 68583837

IUPAC1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
SMILESCOCCN1CC[NH+](CCCCN2C(=O)CCC(=O)c3ccccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H31N3O3.C2HF3O2/c1-27-17-16-23-14-12-22(13-15-23)10-4-5-11-24-19-7-3-2-6-18(19)20(25)8-9-21(24)26;3-2(4,5)1(6)7/h2-3,6-7H,4-5,8-17H2,1H3;(H,6,7)
InChIKeyASHOIZYUVCTOMT-UHFFFAOYSA-N
MW487.52 g/mol
LogP-0.08
Rot. Bonds8

About 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate

1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (PubChem CID 68583837) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
PubChem CID68583837
Molecular FormulaC23H32F3N3O5
Molecular Weight487.52 g/mol
Exact Mass487.23
IUPAC Name1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
SMILESCOCCN1CC[NH+](CCCCN2C(=O)CCC(=O)c3ccccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H31N3O3.C2HF3O2/c1-27-17-16-23-14-12-22(13-15-23)10-4-5-11-24-19-7-3-2-6-18(19)20(25)8-9-21(24)26;3-2(4,5)1(6)7/h2-3,6-7H,4-5,8-17H2,1H3;(H,6,7)
InChIKeyASHOIZYUVCTOMT-UHFFFAOYSA-N
XLogP-0.08
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583620
1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583652
[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-(2-methoxyethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87506124
1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 91040798
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
CID 68584099
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
CID 6999506
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,3-dihydroquinolin-4-one
CID 112589514
2-fluoro-2-methyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide;5-(2-methoxyethyl)-7H-benzo[d][1]benzazepin-6-one
CID 143546191

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate (CID 68583837) is 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is COCCN1CC[NH+](CCCCN2C(=O)CCC(=O)c3ccccc32)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?
The InChIKey is ASHOIZYUVCTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.C2HF3O2/c1-27-17-16-23-14-12-22(13-15-23)10-4-5-11-24-19-7-3-2-6-18(19)20(25)8-9-21(24)26;3-2(4,5)1(6)7/h2-3,6-7H,4-5,8-17H2,1H3;(H,6,7).
What are the key properties of 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate?
1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate has a molecular weight of 487.52 g/mol, XLogP of -0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 68583837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).