4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one

C25H32N2O — CID 57398087

IUPAC4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H32N2O/c28-25(24-9-8-21-10-14-26-15-11-23(21)19-24)7-4-16-27-17-12-22(13-18-27)20-5-2-1-3-6-20/h1-3,5-6,8-9,19,22,26H,4,7,10-18H2
InChIKeyCLWJJHWZXSDXHX-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.22
Rot. Bonds6

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

4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (PubChem CID 57398087) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
PubChem CID57398087
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
SMILESO=C(CCCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H32N2O/c28-25(24-9-8-21-10-14-26-15-11-23(21)19-24)7-4-16-27-17-12-22(13-18-27)20-5-2-1-3-6-20/h1-3,5-6,8-9,19,22,26H,4,7,10-18H2
InChIKeyCLWJJHWZXSDXHX-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The IUPAC name of 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one (CID 57398087) is 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one.
What is the SMILES notation for 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The canonical SMILES for 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
The InChIKey is CLWJJHWZXSDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c28-25(24-9-8-21-10-14-26-15-11-23(21)19-24)7-4-16-27-17-12-22(13-18-27)20-5-2-1-3-6-20/h1-3,5-6,8-9,19,22,26H,4,7,10-18H2.
What are the key properties of 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one?
4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one has a molecular weight of 376.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylpiperidin-1-yl)-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one is sourced from PubChem (CID 57398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).