5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C27H35N3O6 — CID 168539360

IUPAC5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1CCCCN1C(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C(=O)N2CCCCC2C)c1
InChIInChI=1S/C27H35N3O6/c1-17-9-5-7-11-29(17)23(31)19-13-20(24(32)30-12-8-6-10-18(30)2)15-21(14-19)28-16-22-25(33)35-27(3,4)36-26(22)34/h13-18,28H,5-12H2,1-4H3
InChIKeyMZTYVYOQNGYBTN-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.85
Rot. Bonds4

About 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539360) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539360
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1CCCCN1C(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C(=O)N2CCCCC2C)c1
InChIInChI=1S/C27H35N3O6/c1-17-9-5-7-11-29(17)23(31)19-13-20(24(32)30-12-8-6-10-18(30)2)15-21(14-19)28-16-22-25(33)35-27(3,4)36-26(22)34/h13-18,28H,5-12H2,1-4H3
InChIKeyMZTYVYOQNGYBTN-UHFFFAOYSA-N
XLogP3.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[4-(3-methylpiperidine-1-carbonyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537449
N-[3-[(2R)-2-methylpiperidine-1-carbonyl]-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2,2-diphenylacetamide
CID 27892566
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
[3-(methylamino)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 83625399
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730909

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539360) is 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1CCCCN1C(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C(=O)N2CCCCC2C)c1.
What is the InChIKey of 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MZTYVYOQNGYBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17-9-5-7-11-29(17)23(31)19-13-20(24(32)30-12-8-6-10-18(30)2)15-21(14-19)28-16-22-25(33)35-27(3,4)36-26(22)34/h13-18,28H,5-12H2,1-4H3.
What are the key properties of 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 497.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).