2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

C25H33BrN4O — CID 142937000

IUPAC2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCCc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2C)ccc1Br
InChIInChI=1S/C25H33BrN4O/c1-7-18-12-20(9-10-21(18)26)27-25-28-22-11-8-19(13-23(22)29(25)6)24(31)30(14-16(2)3)15-17(4)5/h8-13,16-17H,7,14-15H2,1-6H3,(H,27,28)
InChIKeyNKPFWHDRYPORAM-UHFFFAOYSA-N
MW485.47 g/mol
LogP6.40
Rot. Bonds8

About 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (PubChem CID 142937000) has the molecular formula C25H33BrN4O and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
PubChem CID142937000
Molecular FormulaC25H33BrN4O
Molecular Weight485.47 g/mol
Exact Mass484.18
IUPAC Name2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCCc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2C)ccc1Br
InChIInChI=1S/C25H33BrN4O/c1-7-18-12-20(9-10-21(18)26)27-25-28-22-11-8-19(13-23(22)29(25)6)24(31)30(14-16(2)3)15-17(4)5/h8-13,16-17H,7,14-15H2,1-6H3,(H,27,28)
InChIKeyNKPFWHDRYPORAM-UHFFFAOYSA-N
XLogP6.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (CID 142937000) is 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is CCc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2C)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The InChIKey is NKPFWHDRYPORAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O/c1-7-18-12-20(9-10-21(18)26)27-25-28-22-11-8-19(13-23(22)29(25)6)24(31)30(14-16(2)3)15-17(4)5/h8-13,16-17H,7,14-15H2,1-6H3,(H,27,28).
What are the key properties of 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethylanilino)-3-methyl-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 142937000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).