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

C28H36N2O2 — CID 57403264

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccccc4C)CC3)cc2CC1
InChIInChI=1S/C28H36N2O2/c1-21-6-3-4-7-27(21)24-11-16-29(17-12-24)15-5-8-28(32)26-10-9-23-13-18-30(22(2)31)19-14-25(23)20-26/h3-4,6-7,9-10,20,24H,5,8,11-19H2,1-2H3
InChIKeyPGGSWVGGPRAFDO-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-(2-methylphenyl)piperidin-1-yl]butan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one (PubChem CID 57403264) 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-(2-methylphenyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one
PubChem CID57403264
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-(2-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccccc4C)CC3)cc2CC1
InChIInChI=1S/C28H36N2O2/c1-21-6-3-4-7-27(21)24-11-16-29(17-12-24)15-5-8-28(32)26-10-9-23-13-18-30(22(2)31)19-14-25(23)20-26/h3-4,6-7,9-10,20,24H,5,8,11-19H2,1-2H3
InChIKeyPGGSWVGGPRAFDO-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

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Related Compounds

N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
4-[4-(4-Chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
CID 21108114
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
(3,5-Dimethylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 24686521
6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 9797512
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)propan-1-one
CID 10317424
4-[(1-Allyl-piperidin-4-ylidene)-phenyl-methyl]-N,N-diethyl-benzamide
CID 10452891
N,N-Diethyl-4-{[1-(3-methyl-but-2-enyl)-piperidin-4-ylidene]-phenyl-methyl}-benzamide
CID 10549849

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-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-(2-methylphenyl)piperidin-1-yl]butan-1-one (CID 57403264) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-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-(2-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-(2-methylphenyl)piperidin-1-yl]butan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccccc4C)CC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one?
The InChIKey is PGGSWVGGPRAFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-21-6-3-4-7-27(21)24-11-16-29(17-12-24)15-5-8-28(32)26-10-9-23-13-18-30(22(2)31)19-14-25(23)20-26/h3-4,6-7,9-10,20,24H,5,8,11-19H2,1-2H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-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-(2-methylphenyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 57403264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).