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

C64H72Cl2N4O7 — CID 173134512

IUPACbis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
SMILESCc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cl.Cl.O
InChIInChI=1S/2C32H34N2O3.2ClH.H2O/c2*1-23-5-9-25(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;;;/h2*5-16,19-20H,17-18,21-22H2,1-4H3;2*1H;1H2
InChIKeyPYNLMKSPNPQDEX-UHFFFAOYSA-N
MW1080.21 g/mol
LogP10.89
Rot. Bonds14

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

bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride (PubChem CID 173134512) has the molecular formula C64H72Cl2N4O7 and a molecular weight of 1080.21 g/mol. Its IUPAC name is bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
PubChem CID173134512
Molecular FormulaC64H72Cl2N4O7
Molecular Weight1080.21 g/mol
Exact Mass1078.48
IUPAC Namebis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
SMILESCc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cl.Cl.O
InChIInChI=1S/2C32H34N2O3.2ClH.H2O/c2*1-23-5-9-25(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;;;/h2*5-16,19-20H,17-18,21-22H2,1-4H3;2*1H;1H2
InChIKeyPYNLMKSPNPQDEX-UHFFFAOYSA-N
XLogP10.89
TPSA131.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.21
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
(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 bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride?
The IUPAC name of bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride (CID 173134512) is bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride?
The canonical SMILES for bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride is Cc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cc1ccc(C=C2CN(C(=O)c3ccc(OCCN(C)C)cc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.Cl.Cl.O.
What is the InChIKey of bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride?
The InChIKey is PYNLMKSPNPQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H34N2O3.2ClH.H2O/c2*1-23-5-9-25(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;;;/h2*5-16,19-20H,17-18,21-22H2,1-4H3;2*1H;1H2.
What are the key properties of bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride?
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride has a molecular weight of 1080.21 g/mol, XLogP of 10.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride is sourced from PubChem (CID 173134512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).