2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid

C22H25N3O2 — CID 139624902

IUPAC2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
InChIInChI=1S/C22H25N3O2/c1-22(2,21(26)27)25-13-11-24(12-14-25)20-18-9-5-3-7-16(18)15-17-8-4-6-10-19(17)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
InChIKeyXUTYCURXRBKPCT-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.15
Rot. Bonds2

About 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid

2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid (PubChem CID 139624902) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid
PubChem CID139624902
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
InChIInChI=1S/C22H25N3O2/c1-22(2,21(26)27)25-13-11-24(12-14-25)20-18-9-5-3-7-16(18)15-17-8-4-6-10-19(17)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
InChIKeyXUTYCURXRBKPCT-UHFFFAOYSA-N
XLogP3.15
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

ethane;6-(4-ethylpiperazin-1-yl)-11H-benzo[c][1]benzazepine
CID 161039230
ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate
CID 139624899
diethyl 4-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzene-1,2-dicarboxylate
CID 139624893
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073
acetic acid;2-methyl-3H-indole
CID 123241059
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
acetic acid;azane;9H-fluorene
CID 174966259
6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 68537476
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
1-(4-methylpiperazin-1-yl)-4-phenyl-5H-2,3-benzodiazepine
CID 11844834
3-[4-(2-methoxy-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 135523814
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid (CID 139624902) is 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1.
What is the InChIKey of 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid?
The InChIKey is XUTYCURXRBKPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,21(26)27)25-13-11-24(12-14-25)20-18-9-5-3-7-16(18)15-17-8-4-6-10-19(17)23-20/h3-10H,11-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid?
2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid has a molecular weight of 363.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 139624902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).