3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide

C36H38N4O4 — CID 118134553

IUPAC3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide
SMILESCN(CC(O)CO)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccccc4)n3Cc3ccccc3)cn2)cc1
InChIInChI=1S/C36H38N4O4/c1-36(2,35(43)39(3)23-30(42)24-41)25-44-31-17-14-27(15-18-31)32-19-16-29(20-37-32)34-38-21-33(28-12-8-5-9-13-28)40(34)22-26-10-6-4-7-11-26/h4-21,30,41-42H,22-25H2,1-3H3
InChIKeyIIZRPPNJROYXCY-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.54
Rot. Bonds12

About 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide

3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide (PubChem CID 118134553) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide
PubChem CID118134553
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide
SMILESCN(CC(O)CO)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccccc4)n3Cc3ccccc3)cn2)cc1
InChIInChI=1S/C36H38N4O4/c1-36(2,35(43)39(3)23-30(42)24-41)25-44-31-17-14-27(15-18-31)32-19-16-29(20-37-32)34-38-21-33(28-12-8-5-9-13-28)40(34)22-26-10-6-4-7-11-26/h4-21,30,41-42H,22-25H2,1-3H3
InChIKeyIIZRPPNJROYXCY-UHFFFAOYSA-N
XLogP5.54
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide (CID 118134553) is 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide is CN(CC(O)CO)C(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4ccccc4)n3Cc3ccccc3)cn2)cc1.
What is the InChIKey of 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide?
The InChIKey is IIZRPPNJROYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-36(2,35(43)39(3)23-30(42)24-41)25-44-31-17-14-27(15-18-31)32-19-16-29(20-37-32)34-38-21-33(28-12-8-5-9-13-28)40(34)22-26-10-6-4-7-11-26/h4-21,30,41-42H,22-25H2,1-3H3.
What are the key properties of 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide?
3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide has a molecular weight of 590.72 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-benzyl-5-phenylimidazol-2-yl)-2-pyridinyl]phenoxy]-N-(2,3-dihydroxypropyl)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 118134553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).