3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide

C40H37N3O2 — CID 18668539

IUPAC3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C40H37N3O2/c1-29(2)40(45,36-24-22-30(23-25-36)31-14-13-15-32(26-31)38(44)41-3)37-27-43(28-42-37)39(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29,45H,1-3H3,(H,41,44)
InChIKeySKKGJGYWJLMUHS-UHFFFAOYSA-N
MW591.76 g/mol
LogP7.64
Rot. Bonds9

About 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide

3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide (PubChem CID 18668539) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
PubChem CID18668539
Molecular FormulaC40H37N3O2
Molecular Weight591.76 g/mol
Exact Mass591.29
IUPAC Name3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C40H37N3O2/c1-29(2)40(45,36-24-22-30(23-25-36)31-14-13-15-32(26-31)38(44)41-3)37-27-43(28-42-37)39(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29,45H,1-3H3,(H,41,44)
InChIKeySKKGJGYWJLMUHS-UHFFFAOYSA-N
XLogP7.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide (CID 18668539) is 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(O)(c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
The InChIKey is SKKGJGYWJLMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O2/c1-29(2)40(45,36-24-22-30(23-25-36)31-14-13-15-32(26-31)38(44)41-3)37-27-43(28-42-37)39(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29,45H,1-3H3,(H,41,44).
What are the key properties of 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide?
3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide has a molecular weight of 591.76 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 18668539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).