4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

C27H31N5O — CID 91466379

IUPAC4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1
InChIInChI=1S/C27H31N5O/c1-2-20-5-3-6-21(19-20)27-29-24-7-4-8-25(26(24)30-27)32-15-13-31(14-16-32)17-18-33-23-11-9-22(28)10-12-23/h3-12,19H,2,13-18,28H2,1H3,(H,29,30)
InChIKeyDFIMKKQSIHYRTG-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.58
Rot. Bonds7

About 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (PubChem CID 91466379) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
PubChem CID91466379
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1
InChIInChI=1S/C27H31N5O/c1-2-20-5-3-6-21(19-20)27-29-24-7-4-8-25(26(24)30-27)32-15-13-31(14-16-32)17-18-33-23-11-9-22(28)10-12-23/h3-12,19H,2,13-18,28H2,1H3,(H,29,30)
InChIKeyDFIMKKQSIHYRTG-UHFFFAOYSA-N
XLogP4.58
TPSA70.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The IUPAC name of 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (CID 91466379) is 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.
What is the SMILES notation for 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The canonical SMILES for 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is CCc1cccc(-c2nc3c(N4CCN(CCOc5ccc(N)cc5)CC4)cccc3[nH]2)c1.
What is the InChIKey of 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The InChIKey is DFIMKKQSIHYRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-2-20-5-3-6-21(19-20)27-29-24-7-4-8-25(26(24)30-27)32-15-13-31(14-16-32)17-18-33-23-11-9-22(28)10-12-23/h3-12,19H,2,13-18,28H2,1H3,(H,29,30).
What are the key properties of 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline has a molecular weight of 441.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is sourced from PubChem (CID 91466379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).