N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide

C21H20N2O5 — CID 28640025

IUPACN-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(C(=O)NCc3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)13-22-16-10-8-15(9-11-16)18(24)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H,23,24)
InChIKeyYJIXEMXVJXRCPK-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.75
Rot. Bonds5

About N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide

N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (PubChem CID 28640025) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
PubChem CID28640025
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(C(=O)NCc3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)13-22-16-10-8-15(9-11-16)18(24)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H,23,24)
InChIKeyYJIXEMXVJXRCPK-UHFFFAOYSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 28638493
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
CID 168537083
N-benzyl-4-(propylamino)benzamide
CID 62172438
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The IUPAC name of N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (CID 28640025) is N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.
What is the SMILES notation for N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The canonical SMILES for N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is CC1(C)OC(=O)C(=CNc2ccc(C(=O)NCc3ccccc3)cc2)C(=O)O1.
What is the InChIKey of N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The InChIKey is YJIXEMXVJXRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)13-22-16-10-8-15(9-11-16)18(24)23-12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H,23,24).
What are the key properties of N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide has a molecular weight of 380.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is sourced from PubChem (CID 28640025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).