4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide

C30H29N3O3 — CID 76860121

IUPAC4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C(=O)NC)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O3/c1-31-29(35)24-12-8-21(9-13-24)16-26-19-33(18-23-6-4-3-5-7-23)20-27(28(26)34)17-22-10-14-25(15-11-22)30(36)32-2/h3-17H,18-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyJYRJUTLVFOKIGN-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.96
Rot. Bonds6

About 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide

4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide (PubChem CID 76860121) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
PubChem CID76860121
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C(=O)NC)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O3/c1-31-29(35)24-12-8-21(9-13-24)16-26-19-33(18-23-6-4-3-5-7-23)20-27(28(26)34)17-22-10-14-25(15-11-22)30(36)32-2/h3-17H,18-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyJYRJUTLVFOKIGN-UHFFFAOYSA-N
XLogP3.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
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

1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide (CID 76860121) is 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide is CNC(=O)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C(=O)NC)cc3)C2=O)cc1.
What is the InChIKey of 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide?
The InChIKey is JYRJUTLVFOKIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-31-29(35)24-12-8-21(9-13-24)16-26-19-33(18-23-6-4-3-5-7-23)20-27(28(26)34)17-22-10-14-25(15-11-22)30(36)32-2/h3-17H,18-20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide?
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide has a molecular weight of 479.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide is sourced from PubChem (CID 76860121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).