3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one

C25H32N2O — CID 19108449

IUPAC3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H32N2O/c28-25(24-8-7-22-10-14-26-15-11-23(22)18-24)9-6-20-12-16-27(17-13-20)19-21-4-2-1-3-5-21/h1-5,7-8,18,20,26H,6,9-17,19H2
InChIKeyMUPLQQBSTUZKET-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.25
Rot. Bonds6

About 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one (PubChem CID 19108449) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one
PubChem CID19108449
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H32N2O/c28-25(24-8-7-22-10-14-26-15-11-23(22)18-24)9-6-20-12-16-27(17-13-20)19-21-4-2-1-3-5-21/h1-5,7-8,18,20,26H,6,9-17,19H2
InChIKeyMUPLQQBSTUZKET-UHFFFAOYSA-N
XLogP4.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one (CID 19108449) is 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one is O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one?
The InChIKey is MUPLQQBSTUZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c28-25(24-8-7-22-10-14-26-15-11-23(22)18-24)9-6-20-12-16-27(17-13-20)19-21-4-2-1-3-5-21/h1-5,7-8,18,20,26H,6,9-17,19H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one has a molecular weight of 376.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)propan-1-one is sourced from PubChem (CID 19108449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).