5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C17H17N3O2 — CID 2111513

IUPAC5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccccc1CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H17N3O2/c1-2-9-22-16-6-4-3-5-12(16)11-18-13-7-8-14-15(10-13)20-17(21)19-14/h2-8,10,18H,1,9,11H2,(H2,19,20,21)
InChIKeyHZRIOCJUOAJUNZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.03
Rot. Bonds6

About 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 2111513) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID2111513
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccccc1CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H17N3O2/c1-2-9-22-16-6-4-3-5-12(16)11-18-13-7-8-14-15(10-13)20-17(21)19-14/h2-8,10,18H,1,9,11H2,(H2,19,20,21)
InChIKeyHZRIOCJUOAJUNZ-UHFFFAOYSA-N
XLogP3.03
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 2111513) is 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is C=CCOc1ccccc1CNc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HZRIOCJUOAJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-9-22-16-6-4-3-5-12(16)11-18-13-7-8-14-15(10-13)20-17(21)19-14/h2-8,10,18H,1,9,11H2,(H2,19,20,21).
What are the key properties of 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 2111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).