2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid

C16H17NO6 — CID 168540168

IUPAC2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17NO6/c1-9-4-5-10(7-13(18)19)6-12(9)17-8-11-14(20)22-16(2,3)23-15(11)21/h4-6,8,17H,7H2,1-3H3,(H,18,19)
InChIKeyZPYQJBUQBZXQPU-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.75
Rot. Bonds4

About 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid

2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid (PubChem CID 168540168) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
PubChem CID168540168
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17NO6/c1-9-4-5-10(7-13(18)19)6-12(9)17-8-11-14(20)22-16(2,3)23-15(11)21/h4-6,8,17H,7H2,1-3H3,(H,18,19)
InChIKeyZPYQJBUQBZXQPU-UHFFFAOYSA-N
XLogP1.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.75
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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
CID 168537085
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
CID 168537748
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168540437
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5-dimethylphenyl]acetamide
CID 168537366
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid (CID 168540168) is 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid?
The InChIKey is ZPYQJBUQBZXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9-4-5-10(7-13(18)19)6-12(9)17-8-11-14(20)22-16(2,3)23-15(11)21/h4-6,8,17H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid?
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid has a molecular weight of 319.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid is sourced from PubChem (CID 168540168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).