5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H17N3O4 — CID 168537079

IUPAC5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(NC=C2C(=O)OC(C)(C)OC2=O)cc2[nH]cnc2c1C
InChIInChI=1S/C16H17N3O4/c1-8-9(2)13-12(18-7-19-13)5-11(8)17-6-10-14(20)22-16(3,4)23-15(10)21/h5-7,17H,1-4H3,(H,18,19)
InChIKeySDPCCWXIKLIEGT-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.31
Rot. Bonds2

About 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537079) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537079
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(NC=C2C(=O)OC(C)(C)OC2=O)cc2[nH]cnc2c1C
InChIInChI=1S/C16H17N3O4/c1-8-9(2)13-12(18-7-19-13)5-11(8)17-6-10-14(20)22-16(3,4)23-15(10)21/h5-7,17H,1-4H3,(H,18,19)
InChIKeySDPCCWXIKLIEGT-UHFFFAOYSA-N
XLogP2.31
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.31
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-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]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

Frequently Asked Questions

What is the IUPAC name of 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537079) is 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(NC=C2C(=O)OC(C)(C)OC2=O)cc2[nH]cnc2c1C.
What is the InChIKey of 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SDPCCWXIKLIEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8-9(2)13-12(18-7-19-13)5-11(8)17-6-10-14(20)22-16(3,4)23-15(10)21/h5-7,17H,1-4H3,(H,18,19).
What are the key properties of 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 315.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).