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

C23H24N2O7 — CID 168540279

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-23(2)31-21(27)16(22(28)32-23)13-24-17-8-6-5-7-15(17)20(26)25-12-14-9-10-18(29-3)19(11-14)30-4/h5-11,13,24H,12H2,1-4H3,(H,25,26)
InChIKeyARMKQMDLUISTTP-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.77
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (PubChem CID 168540279) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
PubChem CID168540279
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C23H24N2O7/c1-23(2)31-21(27)16(22(28)32-23)13-24-17-8-6-5-7-15(17)20(26)25-12-14-9-10-18(29-3)19(11-14)30-4/h5-11,13,24H,12H2,1-4H3,(H,25,26)
InChIKeyARMKQMDLUISTTP-UHFFFAOYSA-N
XLogP2.77
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
CID 168541149
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 51143121
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-6-(4-phenylphenyl)-1H-pyridine-3-carboxamide
CID 66497970
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070
methyl 4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562620
2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109123487
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (CID 168540279) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is COc1ccc(CNC(=O)c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The InChIKey is ARMKQMDLUISTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-23(2)31-21(27)16(22(28)32-23)13-24-17-8-6-5-7-15(17)20(26)25-12-14-9-10-18(29-3)19(11-14)30-4/h5-11,13,24H,12H2,1-4H3,(H,25,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide has a molecular weight of 440.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is sourced from PubChem (CID 168540279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).