methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate

C22H25N3O3 — CID 71460078

IUPACmethyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
InChIInChI=1S/C22H25N3O3/c1-22(2,21(26)28-4)20(25-14-13-23-15-25)16-5-7-17(8-6-16)24-18-9-11-19(27-3)12-10-18/h5-15,20,24H,1-4H3
InChIKeyGJBWPNJVLXAJOM-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.42
Rot. Bonds7

About methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate

methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate (PubChem CID 71460078) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate
PubChem CID71460078
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
InChIInChI=1S/C22H25N3O3/c1-22(2,21(26)28-4)20(25-14-13-23-15-25)16-5-7-17(8-6-16)24-18-9-11-19(27-3)12-10-18/h5-15,20,24H,1-4H3
InChIKeyGJBWPNJVLXAJOM-UHFFFAOYSA-N
XLogP4.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate (CID 71460078) is methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate?
The InChIKey is GJBWPNJVLXAJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,21(26)28-4)20(25-14-13-23-15-25)16-5-7-17(8-6-16)24-18-9-11-19(27-3)12-10-18/h5-15,20,24H,1-4H3.
What are the key properties of methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate?
methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate has a molecular weight of 379.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-3-[4-(4-methoxyanilino)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 71460078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).