2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile

C27H36ClN3O — CID 19072486

IUPAC2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(C(C#N)(C2CCCC2)C2CCCC2)cc1
InChIInChI=1S/C27H36ClN3O/c1-2-3-12-25-30-26(28)24(18-32)31(25)17-20-13-15-23(16-14-20)27(19-29,21-8-4-5-9-21)22-10-6-7-11-22/h13-16,21-22,32H,2-12,17-18H2,1H3
InChIKeyWQLBVJHTHMZQMK-UHFFFAOYSA-N
MW454.06 g/mol
LogP6.56
Rot. Bonds9

About 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile (PubChem CID 19072486) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile
PubChem CID19072486
Molecular FormulaC27H36ClN3O
Molecular Weight454.06 g/mol
Exact Mass453.25
IUPAC Name2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(C(C#N)(C2CCCC2)C2CCCC2)cc1
InChIInChI=1S/C27H36ClN3O/c1-2-3-12-25-30-26(28)24(18-32)31(25)17-20-13-15-23(16-14-20)27(19-29,21-8-4-5-9-21)22-10-6-7-11-22/h13-16,21-22,32H,2-12,17-18H2,1H3
InChIKeyWQLBVJHTHMZQMK-UHFFFAOYSA-N
XLogP6.56
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile (CID 19072486) is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile is CCCCc1nc(Cl)c(CO)n1Cc1ccc(C(C#N)(C2CCCC2)C2CCCC2)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile?
The InChIKey is WQLBVJHTHMZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O/c1-2-3-12-25-30-26(28)24(18-32)31(25)17-20-13-15-23(16-14-20)27(19-29,21-8-4-5-9-21)22-10-6-7-11-22/h13-16,21-22,32H,2-12,17-18H2,1H3.
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile?
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile has a molecular weight of 454.06 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile is sourced from PubChem (CID 19072486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).