1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid

C25H30N2O5 — CID 2982433

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid
SMILESCC1CC(C)CN(CC(=O)N2c3ccccc3CCc3ccccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2O.C2H2O4/c1-17-13-18(2)15-24(14-17)16-23(26)25-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)25;3-1(4)2(5)6/h3-10,17-18H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZZDRUYSLVWGGOH-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.58
Rot. Bonds2

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid (PubChem CID 2982433) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid
PubChem CID2982433
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid
SMILESCC1CC(C)CN(CC(=O)N2c3ccccc3CCc3ccccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2O.C2H2O4/c1-17-13-18(2)15-24(14-17)16-23(26)25-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)25;3-1(4)2(5)6/h3-10,17-18H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZZDRUYSLVWGGOH-UHFFFAOYSA-N
XLogP3.58
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-Azepan-1-yl-phenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-acetamide
CID 645470
N-ethyl-2-(4-methylpiperazin-1-yl)-N-naphthalen-1-ylacetamide;oxalic acid
CID 2997602
8-fluoro-5-(4-fluorophenyl)-1-(1-pyrrolidinylacetyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15945701
1-[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 666300
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 667729
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 738371
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-piperidin-1-ylethanone
CID 777341
2-(4-Ethyl-piperazin-1-yl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 2989685
N-Biphenyl-2-yl-2-(2-methyl-cyclohexylamino)-acetamide
CID 9549376
N-Biphenyl-2-yl-2-(4-methyl-piperidin-1-yl)-propionamide
CID 9549408
oxalic acid;2-(pentan-2-ylamino)-N-(2-phenylphenyl)acetamide
CID 11834471
2-(benzylamino)-N-(2-ethyl-6-methylphenyl)acetamide;oxalic acid
CID 15944929

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid (CID 2982433) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid is CC1CC(C)CN(CC(=O)N2c3ccccc3CCc3ccccc32)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid?
The InChIKey is ZZDRUYSLVWGGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O.C2H2O4/c1-17-13-18(2)15-24(14-17)16-23(26)25-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)25;3-1(4)2(5)6/h3-10,17-18H,11-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid has a molecular weight of 438.52 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 2982433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).