3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide

C21H22FN3O4 — CID 162530870

IUPAC3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide
SMILESC=C(CC)n1c(-c2cc(OC)c(O)c(O)c2F)nc2ccc(C(=O)NCC)cc21
InChIInChI=1S/C21H22FN3O4/c1-5-11(3)25-15-9-12(21(28)23-6-2)7-8-14(15)24-20(25)13-10-16(29-4)18(26)19(27)17(13)22/h7-10,26-27H,3,5-6H2,1-2,4H3,(H,23,28)
InChIKeyIZBQMAVMKOMZPC-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.89
Rot. Bonds6

About 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide

3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 162530870) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide
PubChem CID162530870
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide
SMILESC=C(CC)n1c(-c2cc(OC)c(O)c(O)c2F)nc2ccc(C(=O)NCC)cc21
InChIInChI=1S/C21H22FN3O4/c1-5-11(3)25-15-9-12(21(28)23-6-2)7-8-14(15)24-20(25)13-10-16(29-4)18(26)19(27)17(13)22/h7-10,26-27H,3,5-6H2,1-2,4H3,(H,23,28)
InChIKeyIZBQMAVMKOMZPC-UHFFFAOYSA-N
XLogP3.89
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide 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 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide (CID 162530870) is 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide is C=C(CC)n1c(-c2cc(OC)c(O)c(O)c2F)nc2ccc(C(=O)NCC)cc21.
What is the InChIKey of 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is IZBQMAVMKOMZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-5-11(3)25-15-9-12(21(28)23-6-2)7-8-14(15)24-20(25)13-10-16(29-4)18(26)19(27)17(13)22/h7-10,26-27H,3,5-6H2,1-2,4H3,(H,23,28).
What are the key properties of 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide?
3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).