6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

C22H25BrClFN4O4 — CID 89134708

IUPAC6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCOCCCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIInChI=1S/C22H25BrClFN4O4/c1-2-32-9-4-3-7-29-13-26-21-18(29)12-15(22(31)28-33-10-8-30)20(19(21)25)27-17-6-5-14(23)11-16(17)24/h5-6,11-13,27,30H,2-4,7-10H2,1H3,(H,28,31)
InChIKeyUNQKMCHVPWCQNT-UHFFFAOYSA-N
MW543.82 g/mol
LogP4.81
Rot. Bonds12

About 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (PubChem CID 89134708) has the molecular formula C22H25BrClFN4O4 and a molecular weight of 543.82 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
PubChem CID89134708
Molecular FormulaC22H25BrClFN4O4
Molecular Weight543.82 g/mol
Exact Mass542.07
IUPAC Name6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
SMILESCCOCCCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIInChI=1S/C22H25BrClFN4O4/c1-2-32-9-4-3-7-29-13-26-21-18(29)12-15(22(31)28-33-10-8-30)20(19(21)25)27-17-6-5-14(23)11-16(17)24/h5-6,11-13,27,30H,2-4,7-10H2,1H3,(H,28,31)
InChIKeyUNQKMCHVPWCQNT-UHFFFAOYSA-N
XLogP4.81
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.82
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)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

Related Compounds

6-(4-bromo-2-chloroanilino)-7-fluoro-3-[(4-fluorophenyl)methyl]-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide
CID 11489746
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-phosphanylbenzimidazole-5-carboxamide
CID 129042136
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
CID 88995192

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide (CID 89134708) is 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is CCOCCCCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
The InChIKey is UNQKMCHVPWCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClFN4O4/c1-2-32-9-4-3-7-29-13-26-21-18(29)12-15(22(31)28-33-10-8-30)20(19(21)25)27-17-6-5-14(23)11-16(17)24/h5-6,11-13,27,30H,2-4,7-10H2,1H3,(H,28,31).
What are the key properties of 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide has a molecular weight of 543.82 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-3-(4-ethoxybutyl)-7-fluoro-N-(2-hydroxyethoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 89134708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).