3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one

C16H21N3O4 — CID 70729310

IUPAC3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-22-10-7-19-14-4-3-12(11-13(14)17-16(19)21)15(20)18-5-8-23-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,17,21)
InChIKeyMUHULSQZXDMHMU-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.84
Rot. Bonds5

About 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one

3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one (PubChem CID 70729310) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
PubChem CID70729310
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-22-10-7-19-14-4-3-12(11-13(14)17-16(19)21)15(20)18-5-8-23-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,17,21)
InChIKeyMUHULSQZXDMHMU-UHFFFAOYSA-N
XLogP0.84
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one (CID 70729310) is 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one is CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one?
The InChIKey is MUHULSQZXDMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-22-10-7-19-14-4-3-12(11-13(14)17-16(19)21)15(20)18-5-8-23-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,17,21).
What are the key properties of 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one?
3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one has a molecular weight of 319.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 70729310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).