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

C27H42N4 — CID 142655478

IUPAC4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cnc(CN(CC3CCCCC3)C3CCCCC3)[nH]2)cc1
InChIInChI=1S/C27H42N4/c1-3-30(4-2)25-17-15-23(16-18-25)26-19-28-27(29-26)21-31(24-13-9-6-10-14-24)20-22-11-7-5-8-12-22/h15-19,22,24H,3-14,20-21H2,1-2H3,(H,28,29)
InChIKeyBEFWXGOWVPAFRN-UHFFFAOYSA-N
MW422.66 g/mol
LogP6.64
Rot. Bonds9

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

4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline (PubChem CID 142655478) has the molecular formula C27H42N4 and a molecular weight of 422.66 g/mol. Its IUPAC name is 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
PubChem CID142655478
Molecular FormulaC27H42N4
Molecular Weight422.66 g/mol
Exact Mass422.34
IUPAC Name4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cnc(CN(CC3CCCCC3)C3CCCCC3)[nH]2)cc1
InChIInChI=1S/C27H42N4/c1-3-30(4-2)25-17-15-23(16-18-25)26-19-28-27(29-26)21-31(24-13-9-6-10-14-24)20-22-11-7-5-8-12-22/h15-19,22,24H,3-14,20-21H2,1-2H3,(H,28,29)
InChIKeyBEFWXGOWVPAFRN-UHFFFAOYSA-N
XLogP6.64
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The IUPAC name of 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline (CID 142655478) is 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2cnc(CN(CC3CCCCC3)C3CCCCC3)[nH]2)cc1.
What is the InChIKey of 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The InChIKey is BEFWXGOWVPAFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4/c1-3-30(4-2)25-17-15-23(16-18-25)26-19-28-27(29-26)21-31(24-13-9-6-10-14-24)20-22-11-7-5-8-12-22/h15-19,22,24H,3-14,20-21H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline has a molecular weight of 422.66 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclohexyl(cyclohexylmethyl)amino]methyl]-1H-imidazol-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 142655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).