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

C21H27N3 — CID 122190772

IUPACN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)cc1
InChIInChI=1S/C21H27N3/c1-4-21-23-19-12-9-17(3)15-20(19)24(21)14-6-5-13-22-18-10-7-16(2)8-11-18/h7-12,15,22H,4-6,13-14H2,1-3H3
InChIKeyFLUVKOSTPSENAQ-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.11
Rot. Bonds7

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

N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline (PubChem CID 122190772) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline.

Molecular Properties

Compound NameN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
PubChem CID122190772
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC NameN-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)cc1
InChIInChI=1S/C21H27N3/c1-4-21-23-19-12-9-17(3)15-20(19)24(21)14-6-5-13-22-18-10-7-16(2)8-11-18/h7-12,15,22H,4-6,13-14H2,1-3H3
InChIKeyFLUVKOSTPSENAQ-UHFFFAOYSA-N
XLogP5.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.11
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 N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The IUPAC name of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline (CID 122190772) is N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline.
What is the SMILES notation for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The canonical SMILES for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline is CCc1nc2ccc(C)cc2n1CCCCNc1ccc(C)cc1.
What is the InChIKey of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
The InChIKey is FLUVKOSTPSENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-4-21-23-19-12-9-17(3)15-20(19)24(21)14-6-5-13-22-18-10-7-16(2)8-11-18/h7-12,15,22H,4-6,13-14H2,1-3H3.
What are the key properties of N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline?
N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline has a molecular weight of 321.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-6-methylbenzimidazol-1-yl)butyl]-4-methylaniline is sourced from PubChem (CID 122190772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).