(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride

C33H37ClN2O4 — CID 69053335

IUPAC(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1/C(=C\c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1
InChIInChI=1S/C33H34N2O3.ClH.H2O/c36-32-29(22-26-10-4-1-5-11-26)24-35(25-30(32)23-27-12-6-2-7-13-27)33(37)28-14-16-31(17-15-28)38-21-20-34-18-8-3-9-19-34;;/h1-2,4-7,10-17,22-23H,3,8-9,18-21,24-25H2;1H;1H2/b29-22-,30-23+;;
InChIKeyBSXWFLCVMOAKLX-NUFWIKJZSA-N
MW561.12 g/mol
LogP5.34
Rot. Bonds7

About (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride

(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride (PubChem CID 69053335) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride.

Molecular Properties

Compound Name(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
PubChem CID69053335
Molecular FormulaC33H37ClN2O4
Molecular Weight561.12 g/mol
Exact Mass560.24
IUPAC Name(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1/C(=C\c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1
InChIInChI=1S/C33H34N2O3.ClH.H2O/c36-32-29(22-26-10-4-1-5-11-26)24-35(25-30(32)23-27-12-6-2-7-13-27)33(37)28-14-16-31(17-15-28)38-21-20-34-18-8-3-9-19-34;;/h1-2,4-7,10-17,22-23H,3,8-9,18-21,24-25H2;1H;1H2/b29-22-,30-23+;;
InChIKeyBSXWFLCVMOAKLX-NUFWIKJZSA-N
XLogP5.34
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69051448
(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
CID 86576856
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378319
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
CID 69057655

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride?
The IUPAC name of (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride (CID 69053335) is (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride.
What is the SMILES notation for (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride?
The canonical SMILES for (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride is Cl.O.O=C1/C(=C\c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1.
What is the InChIKey of (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride?
The InChIKey is BSXWFLCVMOAKLX-NUFWIKJZSA-N. The full InChI is InChI=1S/C33H34N2O3.ClH.H2O/c36-32-29(22-26-10-4-1-5-11-26)24-35(25-30(32)23-27-12-6-2-7-13-27)33(37)28-14-16-31(17-15-28)38-21-20-34-18-8-3-9-19-34;;/h1-2,4-7,10-17,22-23H,3,8-9,18-21,24-25H2;1H;1H2/b29-22-,30-23+;;.
What are the key properties of (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride?
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride has a molecular weight of 561.12 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 69053335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).