5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H16ClN3O4 — CID 168537735

IUPAC5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)C(=O)O1
InChIInChI=1S/C20H16ClN3O4/c1-20(2)27-18(25)13(19(26)28-20)10-22-11-7-8-14(21)12(9-11)17-23-15-5-3-4-6-16(15)24-17/h3-10,22H,1-2H3,(H,23,24)
InChIKeyVAWUUVZVFUCUHD-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.02
Rot. Bonds3

About 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537735) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537735
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)C(=O)O1
InChIInChI=1S/C20H16ClN3O4/c1-20(2)27-18(25)13(19(26)28-20)10-22-11-7-8-14(21)12(9-11)17-23-15-5-3-4-6-16(15)24-17/h3-10,22H,1-2H3,(H,23,24)
InChIKeyVAWUUVZVFUCUHD-UHFFFAOYSA-N
XLogP4.02
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.02
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'}

Analyze 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540038
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-cyanoacetamide
CID 168521087
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyridine-4-carboxamide
CID 5346054
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 2208803
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5-iodofuran-2-carboxamide
CID 1361388
3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
CID 70967023
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]thiophene-2-sulfonamide
CID 71229061
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloropyridine-4-carboxamide
CID 89391363
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347
5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
CID 164910229
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxy-2-methylbenzamide
CID 70967059
2-tert-butyl-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]isoindole-1,3-dione
CID 168539794

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537735) is 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VAWUUVZVFUCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-20(2)27-18(25)13(19(26)28-20)10-22-11-7-8-14(21)12(9-11)17-23-15-5-3-4-6-16(15)24-17/h3-10,22H,1-2H3,(H,23,24).
What are the key properties of 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 397.82 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).