6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide

C19H17BrCl2N4O3 — CID 86599018

IUPAC6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESC=COCCONC(=O)c1cc2c(ncn2C)c(Cl)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H17BrCl2N4O3/c1-3-28-6-7-29-25-19(27)12-9-15-18(23-10-26(15)2)16(22)17(12)24-14-5-4-11(20)8-13(14)21/h3-5,8-10,24H,1,6-7H2,2H3,(H,25,27)
InChIKeyZWAOGMIDRHVVHW-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.21
Rot. Bonds8

About 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide (PubChem CID 86599018) has the molecular formula C19H17BrCl2N4O3 and a molecular weight of 500.18 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
PubChem CID86599018
Molecular FormulaC19H17BrCl2N4O3
Molecular Weight500.18 g/mol
Exact Mass497.99
IUPAC Name6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide
SMILESC=COCCONC(=O)c1cc2c(ncn2C)c(Cl)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H17BrCl2N4O3/c1-3-28-6-7-29-25-19(27)12-9-15-18(23-10-26(15)2)16(22)17(12)24-14-5-4-11(20)8-13(14)21/h3-5,8-10,24H,1,6-7H2,2H3,(H,25,27)
InChIKeyZWAOGMIDRHVVHW-UHFFFAOYSA-N
XLogP5.21
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide (CID 86599018) is 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide is C=COCCONC(=O)c1cc2c(ncn2C)c(Cl)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ZWAOGMIDRHVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N4O3/c1-3-28-6-7-29-25-19(27)12-9-15-18(23-10-26(15)2)16(22)17(12)24-14-5-4-11(20)8-13(14)21/h3-5,8-10,24H,1,6-7H2,2H3,(H,25,27).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 500.18 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-chloro-N-(2-ethenoxyethoxy)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 86599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).