2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride

C23H26ClNO3 — CID 24899249

IUPAC2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-15(23(25)26)17-7-8-21-20(13-17)22(16-9-11-24(2)12-10-16)19-6-4-3-5-18(19)14-27-21;/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26);1H
InChIKeyGKEORGPTEMNFAE-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.72
Rot. Bonds2

About 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride

2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride (PubChem CID 24899249) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
PubChem CID24899249
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
SMILESCC(C(=O)O)c1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-15(23(25)26)17-7-8-21-20(13-17)22(16-9-11-24(2)12-10-16)19-6-4-3-5-18(19)14-27-21;/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26);1H
InChIKeyGKEORGPTEMNFAE-UHFFFAOYSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride with MolForge

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Related Compounds

ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
CID 90926710
3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
CID 10178685
3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate
CID 159876362
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
CID 67914042
ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 58820385
1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10367338
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride
CID 71256076
disodium;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]-2,2-dimethylpropanoate;3-[4-[2-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoate
CID 160694147
4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 10136868
but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile
CID 70626988

Frequently Asked Questions

What is the IUPAC name of 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride?
The IUPAC name of 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride (CID 24899249) is 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride is CC(C(=O)O)c1ccc2c(c1)C(=C1CCN(C)CC1)c1ccccc1CO2.Cl.
What is the InChIKey of 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride?
The InChIKey is GKEORGPTEMNFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH/c1-15(23(25)26)17-7-8-21-20(13-17)22(16-9-11-24(2)12-10-16)19-6-4-3-5-18(19)14-27-21;/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride?
2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 24899249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).