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

C19H24N2O5 — CID 168537748

IUPACN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H24N2O5/c1-11(2)8-16(22)21-13-7-6-12(3)15(9-13)20-10-14-17(23)25-19(4,5)26-18(14)24/h6-7,9-11,20H,8H2,1-5H3,(H,21,22)
InChIKeyVHTOAJOVILSAGG-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.11
Rot. Bonds5

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

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide (PubChem CID 168537748) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
PubChem CID168537748
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C19H24N2O5/c1-11(2)8-16(22)21-13-7-6-12(3)15(9-13)20-10-14-17(23)25-19(4,5)26-18(14)24/h6-7,9-11,20H,8H2,1-5H3,(H,21,22)
InChIKeyVHTOAJOVILSAGG-UHFFFAOYSA-N
XLogP3.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.11
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

2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
CID 168537085
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168540437
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
N-(5-acetamido-2-methylphenyl)-3-methylbutanamide
CID 47191002
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
CID 168537998
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540530

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide (CID 168537748) is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide is Cc1ccc(NC(=O)CC(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide?
The InChIKey is VHTOAJOVILSAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11(2)8-16(22)21-13-7-6-12(3)15(9-13)20-10-14-17(23)25-19(4,5)26-18(14)24/h6-7,9-11,20H,8H2,1-5H3,(H,21,22).
What are the key properties of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide?
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide has a molecular weight of 360.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide is sourced from PubChem (CID 168537748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).