(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one

C22H21Cl2N3O3 — CID 156512363

IUPAC(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one
SMILESC=NN1/C(=C(/O)C(C)=O)C(=O)N(C)CC1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-13(28)21(29)20-22(30)26(3)12-18(27(20)25-2)19(14-6-4-8-16(23)10-14)15-7-5-9-17(24)11-15/h4-11,18-19,29H,2,12H2,1,3H3/b21-20+
InChIKeyADZXLFCYXFBYSP-QZQOTICOSA-N
MW446.33 g/mol
LogP4.24
Rot. Bonds5

About (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one

(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one (PubChem CID 156512363) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one.

Molecular Properties

Compound Name(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one
PubChem CID156512363
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one
SMILESC=NN1/C(=C(/O)C(C)=O)C(=O)N(C)CC1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-13(28)21(29)20-22(30)26(3)12-18(27(20)25-2)19(14-6-4-8-16(23)10-14)15-7-5-9-17(24)11-15/h4-11,18-19,29H,2,12H2,1,3H3/b21-20+
InChIKeyADZXLFCYXFBYSP-QZQOTICOSA-N
XLogP4.24
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
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CID 138525239
(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146148236
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 7820097
8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-6-ethyl-3,4-dihydroxy-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 154977705
(3R)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29021819
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 69434002
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
8-benzhydryl-4-hydroxy-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[bis(3-methylphenyl)methyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-ethyl-4-hydroxy-8-[(3-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;4-hydroxy-6-methyl-8-[(4-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 161361663
(3S,4R)-4-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 46214926

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one?
The IUPAC name of (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one (CID 156512363) is (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one.
What is the SMILES notation for (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one?
The canonical SMILES for (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one is C=NN1/C(=C(/O)C(C)=O)C(=O)N(C)CC1C(c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one?
The InChIKey is ADZXLFCYXFBYSP-QZQOTICOSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-13(28)21(29)20-22(30)26(3)12-18(27(20)25-2)19(14-6-4-8-16(23)10-14)15-7-5-9-17(24)11-15/h4-11,18-19,29H,2,12H2,1,3H3/b21-20+.
What are the key properties of (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one?
(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one has a molecular weight of 446.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one is sourced from PubChem (CID 156512363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).