4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile

C27H30N4O3 — CID 170792795

IUPAC4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile
SMILESCNCC#N.OCc1nccn1C(C#Cc1ccc(-c2ccc(OC3CCC3)cc2)cc1)CO
InChIInChI=1S/C24H24N2O3.C3H6N2/c27-16-21(26-15-14-25-24(26)17-28)11-6-18-4-7-19(8-5-18)20-9-12-23(13-10-20)29-22-2-1-3-22;1-5-3-2-4/h4-5,7-10,12-15,21-22,27-28H,1-3,16-17H2;5H,3H2,1H3
InChIKeyCPZQQKININSIND-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.29
Rot. Bonds7

About 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile

4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile (PubChem CID 170792795) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile.

Molecular Properties

Compound Name4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile
PubChem CID170792795
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile
SMILESCNCC#N.OCc1nccn1C(C#Cc1ccc(-c2ccc(OC3CCC3)cc2)cc1)CO
InChIInChI=1S/C24H24N2O3.C3H6N2/c27-16-21(26-15-14-25-24(26)17-28)11-6-18-4-7-19(8-5-18)20-9-12-23(13-10-20)29-22-2-1-3-22;1-5-3-2-4/h4-5,7-10,12-15,21-22,27-28H,1-3,16-17H2;5H,3H2,1H3
InChIKeyCPZQQKININSIND-UHFFFAOYSA-N
XLogP3.29
TPSA103.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile?
The IUPAC name of 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile (CID 170792795) is 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile.
What is the SMILES notation for 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile?
The canonical SMILES for 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile is CNCC#N.OCc1nccn1C(C#Cc1ccc(-c2ccc(OC3CCC3)cc2)cc1)CO.
What is the InChIKey of 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile?
The InChIKey is CPZQQKININSIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C3H6N2/c27-16-21(26-15-14-25-24(26)17-28)11-6-18-4-7-19(8-5-18)20-9-12-23(13-10-20)29-22-2-1-3-22;1-5-3-2-4/h4-5,7-10,12-15,21-22,27-28H,1-3,16-17H2;5H,3H2,1H3.
What are the key properties of 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile?
4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile has a molecular weight of 458.56 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyclobutyloxyphenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol;2-(methylamino)acetonitrile is sourced from PubChem (CID 170792795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).