N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide

C17H16BrClFN5O2 — CID 147000322

IUPACN-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCN)cc21
InChIInChI=1S/C17H16BrClFN5O2/c1-25-8-22-16-13(25)7-10(17(26)24-27-5-4-21)15(14(16)20)23-12-3-2-9(18)6-11(12)19/h2-3,6-8,23H,4-5,21H2,1H3,(H,24,26)
InChIKeyARXHONKPGJTFQP-UHFFFAOYSA-N
MW456.70 g/mol
LogP3.49
Rot. Bonds6

About N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide

N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide (PubChem CID 147000322) has the molecular formula C17H16BrClFN5O2 and a molecular weight of 456.70 g/mol. Its IUPAC name is N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide
PubChem CID147000322
Molecular FormulaC17H16BrClFN5O2
Molecular Weight456.70 g/mol
Exact Mass455.02
IUPAC NameN-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCN)cc21
InChIInChI=1S/C17H16BrClFN5O2/c1-25-8-22-16-13(25)7-10(17(26)24-27-5-4-21)15(14(16)20)23-12-3-2-9(18)6-11(12)19/h2-3,6-8,23H,4-5,21H2,1H3,(H,24,26)
InChIKeyARXHONKPGJTFQP-UHFFFAOYSA-N
XLogP3.49
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide (CID 147000322) is N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCN)cc21.
What is the InChIKey of N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ARXHONKPGJTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN5O2/c1-25-8-22-16-13(25)7-10(17(26)24-27-5-4-21)15(14(16)20)23-12-3-2-9(18)6-11(12)19/h2-3,6-8,23H,4-5,21H2,1H3,(H,24,26).
What are the key properties of N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide?
N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide has a molecular weight of 456.70 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 147000322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).