methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate

C24H28ClN3O2 — CID 19815423

IUPACmethyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-3-4-10-22-27-24(25)21(15-23(29)30-2)28(22)17-19-11-13-20(14-12-19)26-16-18-8-6-5-7-9-18/h5-9,11-14,26H,3-4,10,15-17H2,1-2H3
InChIKeyTWUJKYFPPSDBMW-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.26
Rot. Bonds10

About methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate

methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate (PubChem CID 19815423) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
PubChem CID19815423
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Namemethyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-3-4-10-22-27-24(25)21(15-23(29)30-2)28(22)17-19-11-13-20(14-12-19)26-16-18-8-6-5-7-9-18/h5-9,11-14,26H,3-4,10,15-17H2,1-2H3
InChIKeyTWUJKYFPPSDBMW-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate 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 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate (CID 19815423) is methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
The InChIKey is TWUJKYFPPSDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-3-4-10-22-27-24(25)21(15-23(29)30-2)28(22)17-19-11-13-20(14-12-19)26-16-18-8-6-5-7-9-18/h5-9,11-14,26H,3-4,10,15-17H2,1-2H3.
What are the key properties of methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate?
methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate has a molecular weight of 425.96 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(benzylamino)phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]acetate is sourced from PubChem (CID 19815423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).