1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide

C20H21FN4O2 — CID 3665533

IUPAC1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCC(=NNC(=O)c1ccc2c(c1)nc(C)n2CC)c1cc(F)ccc1O
InChIInChI=1S/C20H21FN4O2/c1-4-16(15-11-14(21)7-9-19(15)26)23-24-20(27)13-6-8-18-17(10-13)22-12(3)25(18)5-2/h6-11,26H,4-5H2,1-3H3,(H,24,27)
InChIKeyKYSHOAZTLJNUDJ-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.75
Rot. Bonds5

About 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide

1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide (PubChem CID 3665533) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
PubChem CID3665533
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
SMILESCCC(=NNC(=O)c1ccc2c(c1)nc(C)n2CC)c1cc(F)ccc1O
InChIInChI=1S/C20H21FN4O2/c1-4-16(15-11-14(21)7-9-19(15)26)23-24-20(27)13-6-8-18-17(10-13)22-12(3)25(18)5-2/h6-11,26H,4-5H2,1-3H3,(H,24,27)
InChIKeyKYSHOAZTLJNUDJ-UHFFFAOYSA-N
XLogP3.75
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide (CID 3665533) is 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide is CCC(=NNC(=O)c1ccc2c(c1)nc(C)n2CC)c1cc(F)ccc1O.
What is the InChIKey of 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is KYSHOAZTLJNUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-4-16(15-11-14(21)7-9-19(15)26)23-24-20(27)13-6-8-18-17(10-13)22-12(3)25(18)5-2/h6-11,26H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide?
1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3665533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).