3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one

C25H32N2O — CID 10317424

IUPAC3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2
InChIInChI=1S/C25H32N2O/c28-25(23-10-9-22-7-4-14-26-18-24(22)17-23)11-8-20-12-15-27(16-13-20)19-21-5-2-1-3-6-21/h1-3,5-6,9-10,17,20,26H,4,7-8,11-16,18-19H2
InChIKeyJVNVQGLSKUWIEI-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.60
Rot. Bonds6

About 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one (PubChem CID 10317424) 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-2-benzazepin-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
PubChem CID10317424
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2
InChIInChI=1S/C25H32N2O/c28-25(23-10-9-22-7-4-14-26-18-24(22)17-23)11-8-20-12-15-27(16-13-20)19-21-5-2-1-3-6-21/h1-3,5-6,9-10,17,20,26H,4,7-8,11-16,18-19H2
InChIKeyJVNVQGLSKUWIEI-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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-2-benzazepin-8-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one (CID 10317424) is 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one is O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one?
The InChIKey is JVNVQGLSKUWIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c28-25(23-10-9-22-7-4-14-26-18-24(22)17-23)11-8-20-12-15-27(16-13-20)19-21-5-2-1-3-6-21/h1-3,5-6,9-10,17,20,26H,4,7-8,11-16,18-19H2.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one has a molecular weight of 376.54 g/mol, XLogP of 4.60, 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-2-benzazepin-8-yl)propan-1-one is sourced from PubChem (CID 10317424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).