3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline

C21H26BrN3 — CID 122190774

IUPAC3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C21H26BrN3/c1-4-21-24-19-10-7-15(2)13-20(19)25(21)12-6-5-11-23-17-9-8-16(3)18(22)14-17/h7-10,13-14,23H,4-6,11-12H2,1-3H3
InChIKeyKUVWKXVFCLSNQN-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.87
Rot. Bonds7

About 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline

3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline (PubChem CID 122190774) has the molecular formula C21H26BrN3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
PubChem CID122190774
Molecular FormulaC21H26BrN3
Molecular Weight400.36 g/mol
Exact Mass399.13
IUPAC Name3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C21H26BrN3/c1-4-21-24-19-10-7-15(2)13-20(19)25(21)12-6-5-11-23-17-9-8-16(3)18(22)14-17/h7-10,13-14,23H,4-6,11-12H2,1-3H3
InChIKeyKUVWKXVFCLSNQN-UHFFFAOYSA-N
XLogP5.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The IUPAC name of 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline (CID 122190774) is 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline.
What is the SMILES notation for 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The canonical SMILES for 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline is CCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The InChIKey is KUVWKXVFCLSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3/c1-4-21-24-19-10-7-15(2)13-20(19)25(21)12-6-5-11-23-17-9-8-16(3)18(22)14-17/h7-10,13-14,23H,4-6,11-12H2,1-3H3.
What are the key properties of 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline has a molecular weight of 400.36 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline is sourced from PubChem (CID 122190774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).