3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one

C18H20N2O3 — CID 155536973

IUPAC3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCCOc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3/c1-2-20-17-13-15(9-10-16(17)19-18(20)21)23-12-6-11-22-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,19,21)
InChIKeyYCBOJBJOXGCRJX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.20
Rot. Bonds7

About 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one

3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one (PubChem CID 155536973) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one
PubChem CID155536973
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCCOc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3/c1-2-20-17-13-15(9-10-16(17)19-18(20)21)23-12-6-11-22-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,19,21)
InChIKeyYCBOJBJOXGCRJX-UHFFFAOYSA-N
XLogP3.20
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-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 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one?
The IUPAC name of 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one (CID 155536973) is 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one?
The canonical SMILES for 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2ccc(OCCCOc3ccccc3)cc21.
What is the InChIKey of 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one?
The InChIKey is YCBOJBJOXGCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-20-17-13-15(9-10-16(17)19-18(20)21)23-12-6-11-22-14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,19,21).
What are the key properties of 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one?
3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-phenoxypropoxy)-1H-benzimidazol-2-one is sourced from PubChem (CID 155536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).