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

C26H23N3O5 — CID 168541127

IUPACN-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)Nc3ccc(Nc4ccccc4)cc3)c2)C(=O)O1
InChIInChI=1S/C26H23N3O5/c1-26(2)33-24(31)22(25(32)34-26)16-27-21-10-6-7-17(15-21)23(30)29-20-13-11-19(12-14-20)28-18-8-4-3-5-9-18/h3-16,27-28H,1-2H3,(H,29,30)
InChIKeyPZEOJGVEEHGBTD-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.81
Rot. Bonds6

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

N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (PubChem CID 168541127) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
PubChem CID168541127
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC NameN-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)Nc3ccc(Nc4ccccc4)cc3)c2)C(=O)O1
InChIInChI=1S/C26H23N3O5/c1-26(2)33-24(31)22(25(32)34-26)16-27-21-10-6-7-17(15-21)23(30)29-20-13-11-19(12-14-20)28-18-8-4-3-5-9-18/h3-16,27-28H,1-2H3,(H,29,30)
InChIKeyPZEOJGVEEHGBTD-UHFFFAOYSA-N
XLogP4.81
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]benzoic acid
CID 3236330
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
CID 168540359
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide
CID 168539388
N-[4-(3-acetylanilino)phenyl]benzamide
CID 112988119
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide (CID 168541127) is N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is CC1(C)OC(=O)C(=CNc2cccc(C(=O)Nc3ccc(Nc4ccccc4)cc3)c2)C(=O)O1.
What is the InChIKey of N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
The InChIKey is PZEOJGVEEHGBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-26(2)33-24(31)22(25(32)34-26)16-27-21-10-6-7-17(15-21)23(30)29-20-13-11-19(12-14-20)28-18-8-4-3-5-9-18/h3-16,27-28H,1-2H3,(H,29,30).
What are the key properties of N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide?
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide has a molecular weight of 457.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide is sourced from PubChem (CID 168541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).