1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one

C14H18N2O3 — CID 66474341

IUPAC1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC2OCCCO2)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-15-11-5-2-3-6-12(11)16(14(15)17)8-7-13-18-9-4-10-19-13/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyZGJPJVKTMRFSSO-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.49
Rot. Bonds3

About 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one

1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one (PubChem CID 66474341) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one
PubChem CID66474341
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC2OCCCO2)c2ccccc21
InChIInChI=1S/C14H18N2O3/c1-15-11-5-2-3-6-12(11)16(14(15)17)8-7-13-18-9-4-10-19-13/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyZGJPJVKTMRFSSO-UHFFFAOYSA-N
XLogP1.49
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one 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 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one (CID 66474341) is 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCC2OCCCO2)c2ccccc21.
What is the InChIKey of 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one?
The InChIKey is ZGJPJVKTMRFSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-11-5-2-3-6-12(11)16(14(15)17)8-7-13-18-9-4-10-19-13/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one?
1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxan-2-yl)ethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 66474341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).