5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

C19H17N3O3 — CID 23825146

IUPAC5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESC#CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H17N3O3/c1-3-9-25-17-8-5-13(10-18(17)24-4-2)12-20-14-6-7-15-16(11-14)22-19(23)21-15/h1,5-8,10-12H,4,9H2,2H3,(H2,21,22,23)/b20-12+
InChIKeyWLAVKCGEOOJSAA-UDWIEESQSA-N
MW335.36 g/mol
LogP3.02
Rot. Bonds6

About 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 23825146) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID23825146
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESC#CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H17N3O3/c1-3-9-25-17-8-5-13(10-18(17)24-4-2)12-20-14-6-7-15-16(11-14)22-19(23)21-15/h1,5-8,10-12H,4,9H2,2H3,(H2,21,22,23)/b20-12+
InChIKeyWLAVKCGEOOJSAA-UDWIEESQSA-N
XLogP3.02
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-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 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 23825146) is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is C#CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OCC.
What is the InChIKey of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WLAVKCGEOOJSAA-UDWIEESQSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-3-9-25-17-8-5-13(10-18(17)24-4-2)12-20-14-6-7-15-16(11-14)22-19(23)21-15/h1,5-8,10-12H,4,9H2,2H3,(H2,21,22,23)/b20-12+.
What are the key properties of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 335.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 23825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).