4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline

C26H40N4 — CID 67214282

IUPAC4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cnc([C@@H](NC3CCCCC3)C3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H40N4/c1-3-30(4-2)23-17-15-20(16-18-23)24-19-27-26(29-24)25(21-11-7-5-8-12-21)28-22-13-9-6-10-14-22/h15-19,21-22,25,28H,3-14H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyRLRFQPPTKIWYGL-VWLOTQADSA-N
MW408.63 g/mol
LogP6.47
Rot. Bonds8

About 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline

4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline (PubChem CID 67214282) has the molecular formula C26H40N4 and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
PubChem CID67214282
Molecular FormulaC26H40N4
Molecular Weight408.63 g/mol
Exact Mass408.33
IUPAC Name4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cnc([C@@H](NC3CCCCC3)C3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H40N4/c1-3-30(4-2)23-17-15-20(16-18-23)24-19-27-26(29-24)25(21-11-7-5-8-12-21)28-22-13-9-6-10-14-22/h15-19,21-22,25,28H,3-14H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyRLRFQPPTKIWYGL-VWLOTQADSA-N
XLogP6.47
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The IUPAC name of 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline (CID 67214282) is 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2cnc([C@@H](NC3CCCCC3)C3CCCCC3)[nH]2)cc1.
What is the InChIKey of 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The InChIKey is RLRFQPPTKIWYGL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H40N4/c1-3-30(4-2)23-17-15-20(16-18-23)24-19-27-26(29-24)25(21-11-7-5-8-12-21)28-22-13-9-6-10-14-22/h15-19,21-22,25,28H,3-14H2,1-2H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline has a molecular weight of 408.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(S)-cyclohexyl-(cyclohexylamino)methyl]-1H-imidazol-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 67214282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).