1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one

C28H36N2O2 — CID 57401507

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(C)cc4)CC3)cc2CC1
InChIInChI=1S/C28H36N2O2/c1-21-5-7-23(8-6-21)25-11-16-29(17-12-25)15-3-4-28(32)27-10-9-24-13-18-30(22(2)31)19-14-26(24)20-27/h5-10,20,25H,3-4,11-19H2,1-2H3
InChIKeyVSFOCYAOLFNAMU-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.78
Rot. Bonds6

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one (PubChem CID 57401507) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
PubChem CID57401507
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(C)cc4)CC3)cc2CC1
InChIInChI=1S/C28H36N2O2/c1-21-5-7-23(8-6-21)25-11-16-29(17-12-25)15-3-4-28(32)27-10-9-24-13-18-30(22(2)31)19-14-26(24)20-27/h5-10,20,25H,3-4,11-19H2,1-2H3
InChIKeyVSFOCYAOLFNAMU-UHFFFAOYSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one (CID 57401507) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(C)cc4)CC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The InChIKey is VSFOCYAOLFNAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-21-5-7-23(8-6-21)25-11-16-29(17-12-25)15-3-4-28(32)27-10-9-24-13-18-30(22(2)31)19-14-26(24)20-27/h5-10,20,25H,3-4,11-19H2,1-2H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one has a molecular weight of 432.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 57401507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).