methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate

C26H25N3O3 — CID 44583418

IUPACmethyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2cccc(OC)c2)cc1-c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-31-23-10-6-7-19(13-23)17-29-18-27-15-22(29)16-28-21-11-12-24(26(30)32-2)25(14-21)20-8-4-3-5-9-20/h3-15,18,28H,16-17H2,1-2H3
InChIKeyYXLJRVMPRODJSK-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.01
Rot. Bonds8

About methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate

methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate (PubChem CID 44583418) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
PubChem CID44583418
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namemethyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2cccc(OC)c2)cc1-c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-31-23-10-6-7-19(13-23)17-29-18-27-15-22(29)16-28-21-11-12-24(26(30)32-2)25(14-21)20-8-4-3-5-9-20/h3-15,18,28H,16-17H2,1-2H3
InChIKeyYXLJRVMPRODJSK-UHFFFAOYSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The IUPAC name of methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate (CID 44583418) is methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate.
What is the SMILES notation for methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The canonical SMILES for methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate is COC(=O)c1ccc(NCc2cncn2Cc2cccc(OC)c2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The InChIKey is YXLJRVMPRODJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-31-23-10-6-7-19(13-23)17-29-18-27-15-22(29)16-28-21-11-12-24(26(30)32-2)25(14-21)20-8-4-3-5-9-20/h3-15,18,28H,16-17H2,1-2H3.
What are the key properties of methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate has a molecular weight of 427.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate is sourced from PubChem (CID 44583418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).