2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid

C22H25NO3 — CID 22150358

IUPAC2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
SMILESCC(OC(c1ccccc1)c1ccccc1)N1CCC(=CC(=O)O)CC1
InChIInChI=1S/C22H25NO3/c1-17(23-14-12-18(13-15-23)16-21(24)25)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22H,12-15H2,1H3,(H,24,25)
InChIKeySGOZHAZRDMDBQU-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.25
Rot. Bonds6

About 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid

2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid (PubChem CID 22150358) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
PubChem CID22150358
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
SMILESCC(OC(c1ccccc1)c1ccccc1)N1CCC(=CC(=O)O)CC1
InChIInChI=1S/C22H25NO3/c1-17(23-14-12-18(13-15-23)16-21(24)25)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22H,12-15H2,1H3,(H,24,25)
InChIKeySGOZHAZRDMDBQU-UHFFFAOYSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514
N-phenyl-2-[1-(1-phenylethyl)piperidin-4-ylidene]acetamide
CID 154483778
4-benzylidene-1-propan-2-ylpiperidine
CID 23570306
(1R,2R)-1-benzhydryloxy-2-morpholin-4-ylpropan-1-ol
CID 101454375
benzhydryl (2S)-2-bromopropanoate
CID 124603852
(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
CID 134931543
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
benzhydryl piperazine-1-carboxylate
CID 69141758
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
2-benzhydryloxy-2-phenylacetamide
CID 54041521
phenyl-[4-[(1S)-1-phenylethyl]iminopiperidin-1-yl]methanone
CID 15402478

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid (CID 22150358) is 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid is CC(OC(c1ccccc1)c1ccccc1)N1CCC(=CC(=O)O)CC1.
What is the InChIKey of 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The InChIKey is SGOZHAZRDMDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-17(23-14-12-18(13-15-23)16-21(24)25)26-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16-17,22H,12-15H2,1H3,(H,24,25).
What are the key properties of 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 22150358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).