methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate

C20H21N3O2 — CID 52951684

IUPACmethyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIInChI=1S/C20H21N3O2/c1-15(20(24)25-2)19(23-13-12-21-14-23)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-15,19,22H,1-2H3/t15-,19-/m1/s1
InChIKeyILLCEQLCOSHXQR-DNVCBOLYSA-N
MW335.41 g/mol
LogP4.03
Rot. Bonds6

About methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate

methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate (PubChem CID 52951684) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate
PubChem CID52951684
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Namemethyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIInChI=1S/C20H21N3O2/c1-15(20(24)25-2)19(23-13-12-21-14-23)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-15,19,22H,1-2H3/t15-,19-/m1/s1
InChIKeyILLCEQLCOSHXQR-DNVCBOLYSA-N
XLogP4.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate?
The IUPAC name of methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate (CID 52951684) is methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate is COC(=O)[C@H](C)[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1.
What is the InChIKey of methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate?
The InChIKey is ILLCEQLCOSHXQR-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15(20(24)25-2)19(23-13-12-21-14-23)16-8-10-18(11-9-16)22-17-6-4-3-5-7-17/h3-15,19,22H,1-2H3/t15-,19-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate?
methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate has a molecular weight of 335.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-anilinophenyl)-3-imidazol-1-yl-2-methylpropanoate is sourced from PubChem (CID 52951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).