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

C17H19N3O5 — CID 168537154

IUPAC5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)ncn3CCCO)C(=O)O1
InChIInChI=1S/C17H19N3O5/c1-17(2)24-15(22)12(16(23)25-17)9-18-11-4-5-14-13(8-11)19-10-20(14)6-3-7-21/h4-5,8-10,18,21H,3,6-7H2,1-2H3
InChIKeyIACUTEYEQDBKJW-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.55
Rot. Bonds5

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

5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537154) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537154
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)ncn3CCCO)C(=O)O1
InChIInChI=1S/C17H19N3O5/c1-17(2)24-15(22)12(16(23)25-17)9-18-11-4-5-14-13(8-11)19-10-20(14)6-3-7-21/h4-5,8-10,18,21H,3,6-7H2,1-2H3
InChIKeyIACUTEYEQDBKJW-UHFFFAOYSA-N
XLogP1.55
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537154) is 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3c(c2)ncn3CCCO)C(=O)O1.
What is the InChIKey of 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IACUTEYEQDBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(2)24-15(22)12(16(23)25-17)9-18-11-4-5-14-13(8-11)19-10-20(14)6-3-7-21/h4-5,8-10,18,21H,3,6-7H2,1-2H3.
What are the key properties of 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 345.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).