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

C18H22N2O5 — CID 168540437

IUPACN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1NC(=O)C(C)C
InChIInChI=1S/C18H22N2O5/c1-10(2)15(21)20-14-8-12(7-6-11(14)3)19-9-13-16(22)24-18(4,5)25-17(13)23/h6-10,19H,1-5H3,(H,20,21)
InChIKeyAJQTYEWHMXWTMC-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds4

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

N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide (PubChem CID 168540437) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
PubChem CID168540437
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC NameN-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1NC(=O)C(C)C
InChIInChI=1S/C18H22N2O5/c1-10(2)15(21)20-14-8-12(7-6-11(14)3)19-9-13-16(22)24-18(4,5)25-17(13)23/h6-10,19H,1-5H3,(H,20,21)
InChIKeyAJQTYEWHMXWTMC-UHFFFAOYSA-N
XLogP2.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
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

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
CID 168537748
2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
CID 168537085
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
CID 168537998
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide (CID 168540437) is N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1NC(=O)C(C)C.
What is the InChIKey of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide?
The InChIKey is AJQTYEWHMXWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10(2)15(21)20-14-8-12(7-6-11(14)3)19-9-13-16(22)24-18(4,5)25-17(13)23/h6-10,19H,1-5H3,(H,20,21).
What are the key properties of N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide?
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 346.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 168540437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).