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

C22H25NO3 — CID 67946514

IUPAC2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-21(25)17-18-11-13-23(14-12-18)15-16-26-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,22H,11-16H2,(H,24,25)
InChIKeyQBBYVZWUOQFMCA-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds7

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

2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid (PubChem CID 67946514) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
PubChem CID67946514
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
SMILESO=C(O)C=C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-21(25)17-18-11-13-23(14-12-18)15-16-26-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,22H,11-16H2,(H,24,25)
InChIKeyQBBYVZWUOQFMCA-UHFFFAOYSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
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

1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
2-[1-(1-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 22150358
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
[4-(2-benzhydryloxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 10527563

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The IUPAC name of 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid (CID 67946514) is 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The canonical SMILES for 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid is O=C(O)C=C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
The InChIKey is QBBYVZWUOQFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(25)17-18-11-13-23(14-12-18)15-16-26-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,22H,11-16H2,(H,24,25).
What are the key properties of 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid?
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid is sourced from PubChem (CID 67946514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).