2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride

C23H26ClNO4 — CID 67914042

IUPAC2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCN1CCC(=C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C23H25NO4.ClH/c25-22(26)16-27-14-13-24-11-9-17(10-12-24)23-19-6-2-1-5-18(19)15-28-21-8-4-3-7-20(21)23;/h1-8H,9-16H2,(H,25,26);1H
InChIKeyPFYUENPAIANSRW-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.00
Rot. Bonds5

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

2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride (PubChem CID 67914042) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
PubChem CID67914042
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCN1CCC(=C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C23H25NO4.ClH/c25-22(26)16-27-14-13-24-11-9-17(10-12-24)23-19-6-2-1-5-18(19)15-28-21-8-4-3-7-20(21)23;/h1-8H,9-16H2,(H,25,26);1H
InChIKeyPFYUENPAIANSRW-UHFFFAOYSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10367338
4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 10136868
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-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethoxy]ethanol
CID 70481452
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
CID 22980541
methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
CID 71020451
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
CID 24899249
ethyl 2-[1-[2-(2-ethoxy-2-oxoethoxy)ethyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylate;hydrochloride
CID 140559181
ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
CID 90926710

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride (CID 67914042) is 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride is Cl.O=C(O)COCCN1CCC(=C2c3ccccc3COc3ccccc32)CC1.
What is the InChIKey of 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride?
The InChIKey is PFYUENPAIANSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.ClH/c25-22(26)16-27-14-13-24-11-9-17(10-12-24)23-19-6-2-1-5-18(19)15-28-21-8-4-3-7-20(21)23;/h1-8H,9-16H2,(H,25,26);1H.
What are the key properties of 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride?
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride is sourced from PubChem (CID 67914042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).