1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid

C24H29F3N2O4 — CID 172878821

IUPAC1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(C(=O)COc2ccc3c(c2)CCNCC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O2.C2HF3O2/c1-3-24(4-2)20-8-5-18(6-9-20)22(25)16-26-21-10-7-17-11-13-23-14-12-19(17)15-21;3-2(4,5)1(6)7/h5-10,15,23H,3-4,11-14,16H2,1-2H3;(H,6,7)
InChIKeyUIQAPVLBWQTWSW-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid

1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 172878821) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid
PubChem CID172878821
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc(C(=O)COc2ccc3c(c2)CCNCC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O2.C2HF3O2/c1-3-24(4-2)20-8-5-18(6-9-20)22(25)16-26-21-10-7-17-11-13-23-14-12-19(17)15-21;3-2(4,5)1(6)7/h5-10,15,23H,3-4,11-14,16H2,1-2H3;(H,6,7)
InChIKeyUIQAPVLBWQTWSW-UHFFFAOYSA-N
XLogP4.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid (CID 172878821) is 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(C(=O)COc2ccc3c(c2)CCNCC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UIQAPVLBWQTWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C2HF3O2/c1-3-24(4-2)20-8-5-18(6-9-20)22(25)16-26-21-10-7-17-11-13-23-14-12-19(17)15-21;3-2(4,5)1(6)7/h5-10,15,23H,3-4,11-14,16H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid?
1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yloxy)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172878821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).