(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride

C32H37ClN2O4 — CID 69057809

IUPAC(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
SMILESCc1ccc(/C=C2/CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl.O
InChIInChI=1S/C32H34N2O3.ClH.H2O/c1-23-5-9-25(10-6-23)19-28-21-34(22-29(31(28)35)20-26-11-7-24(2)8-12-26)32(36)27-13-15-30(16-14-27)37-18-17-33(3)4;;/h5-16,19-20H,17-18,21-22H2,1-4H3;1H;1H2/b28-19-,29-20+;;
InChIKeyAVZWKLHFOCQOAI-PYWFBMHVSA-N
MW549.11 g/mol
LogP5.03
Rot. Bonds7

About (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride

(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride (PubChem CID 69057809) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride.

Molecular Properties

Compound Name(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
PubChem CID69057809
Molecular FormulaC32H37ClN2O4
Molecular Weight549.11 g/mol
Exact Mass548.24
IUPAC Name(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
SMILESCc1ccc(/C=C2/CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl.O
InChIInChI=1S/C32H34N2O3.ClH.H2O/c1-23-5-9-25(10-6-23)19-28-21-34(22-29(31(28)35)20-26-11-7-24(2)8-12-26)32(36)27-13-15-30(16-14-27)37-18-17-33(3)4;;/h5-16,19-20H,17-18,21-22H2,1-4H3;1H;1H2/b28-19-,29-20+;;
InChIKeyAVZWKLHFOCQOAI-PYWFBMHVSA-N
XLogP5.03
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.03
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'}

Analyze (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 86576943
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69051448
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
CID 69057655
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one
CID 162645444
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
tert-butyl (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 162394825
(NE)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydroxylamine
CID 14425923

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride?
The IUPAC name of (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride (CID 69057809) is (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride.
What is the SMILES notation for (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride?
The canonical SMILES for (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride is Cc1ccc(/C=C2/CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl.O.
What is the InChIKey of (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride?
The InChIKey is AVZWKLHFOCQOAI-PYWFBMHVSA-N. The full InChI is InChI=1S/C32H34N2O3.ClH.H2O/c1-23-5-9-25(10-6-23)19-28-21-34(22-29(31(28)35)20-26-11-7-24(2)8-12-26)32(36)27-13-15-30(16-14-27)37-18-17-33(3)4;;/h5-16,19-20H,17-18,21-22H2,1-4H3;1H;1H2/b28-19-,29-20+;;.
What are the key properties of (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride?
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride has a molecular weight of 549.11 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 69057809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).