methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate

C22H25N3O2 — CID 71452893

IUPACmethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1C
InChIInChI=1S/C22H25N3O2/c1-16-23-14-15-25(16)20(22(2,3)21(26)27-4)17-10-12-19(13-11-17)24-18-8-6-5-7-9-18/h5-15,20,24H,1-4H3
InChIKeyDAOUUETWFUNFOI-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.72
Rot. Bonds6

About methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate

methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate (PubChem CID 71452893) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate
PubChem CID71452893
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1C
InChIInChI=1S/C22H25N3O2/c1-16-23-14-15-25(16)20(22(2,3)21(26)27-4)17-10-12-19(13-11-17)24-18-8-6-5-7-9-18/h5-15,20,24H,1-4H3
InChIKeyDAOUUETWFUNFOI-UHFFFAOYSA-N
XLogP4.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate (CID 71452893) is methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1C.
What is the InChIKey of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate?
The InChIKey is DAOUUETWFUNFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-23-14-15-25(16)20(22(2,3)21(26)27-4)17-10-12-19(13-11-17)24-18-8-6-5-7-9-18/h5-15,20,24H,1-4H3.
What are the key properties of methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate?
methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate has a molecular weight of 363.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(2-methylimidazol-1-yl)propanoate is sourced from PubChem (CID 71452893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).