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

C19H21N3O3 — CID 3157952

IUPAC5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H21N3O3/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/h3,5-8,10-11,20H,1,4,9,12H2,2H3,(H2,21,22,23)
InChIKeyNXALASGTOZBUAM-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.43
Rot. Bonds8

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

5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 3157952) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID3157952
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC
InChIInChI=1S/C19H21N3O3/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/h3,5-8,10-11,20H,1,4,9,12H2,2H3,(H2,21,22,23)
InChIKeyNXALASGTOZBUAM-UHFFFAOYSA-N
XLogP3.43
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.43
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-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 3157952) is 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is C=CCOc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC.
What is the InChIKey of 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is NXALASGTOZBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/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/h3,5-8,10-11,20H,1,4,9,12H2,2H3,(H2,21,22,23).
What are the key properties of 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 339.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3157952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).