5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol

C22H27ClN4O — CID 154232971

IUPAC5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol
SMILESCCCCNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C22H27ClN4O/c1-4-5-10-25-14-22(2,3)21-26-19(15-8-11-24-12-9-15)20(27-21)16-6-7-17(23)18(28)13-16/h6-9,11-13,25,28H,4-5,10,14H2,1-3H3,(H,26,27)
InChIKeyFGHZZPUYXCFVRS-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.16
Rot. Bonds8

About 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol

5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol (PubChem CID 154232971) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol
PubChem CID154232971
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol
SMILESCCCCNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C22H27ClN4O/c1-4-5-10-25-14-22(2,3)21-26-19(15-8-11-24-12-9-15)20(27-21)16-6-7-17(23)18(28)13-16/h6-9,11-13,25,28H,4-5,10,14H2,1-3H3,(H,26,27)
InChIKeyFGHZZPUYXCFVRS-UHFFFAOYSA-N
XLogP5.16
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol?
The IUPAC name of 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol (CID 154232971) is 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol.
What is the SMILES notation for 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol?
The canonical SMILES for 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol is CCCCNCC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.
What is the InChIKey of 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol?
The InChIKey is FGHZZPUYXCFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-4-5-10-25-14-22(2,3)21-26-19(15-8-11-24-12-9-15)20(27-21)16-6-7-17(23)18(28)13-16/h6-9,11-13,25,28H,4-5,10,14H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol?
5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol has a molecular weight of 398.94 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol is sourced from PubChem (CID 154232971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).