5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C19H20BrN3O3 — CID 2214793

IUPAC5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H20BrN3O3/c1-3-7-26-18-14(20)8-12(9-17(18)25-4-2)11-21-13-5-6-15-16(10-13)23-19(24)22-15/h3,5-6,8-10,21H,1,4,7,11H2,2H3,(H2,22,23,24)
InChIKeyIHDCDGNHZVMEOU-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.19
Rot. Bonds8

About 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 2214793) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID2214793
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H20BrN3O3/c1-3-7-26-18-14(20)8-12(9-17(18)25-4-2)11-21-13-5-6-15-16(10-13)23-19(24)22-15/h3,5-6,8-10,21H,1,4,7,11H2,2H3,(H2,22,23,24)
InChIKeyIHDCDGNHZVMEOU-UHFFFAOYSA-N
XLogP4.19
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 2214793) is 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is C=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IHDCDGNHZVMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-3-7-26-18-14(20)8-12(9-17(18)25-4-2)11-21-13-5-6-15-16(10-13)23-19(24)22-15/h3,5-6,8-10,21H,1,4,7,11H2,2H3,(H2,22,23,24).
What are the key properties of 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 418.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 2214793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).