tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate

C24H27ClFN3O3 — CID 59830924

IUPACtert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
SMILESCCOc1nc(Cl)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H27ClFN3O3/c1-5-31-23-28-21(25)20(13-27)29(23)14-16-11-10-15(12-19(16)26)17-8-6-7-9-18(17)22(30)32-24(2,3)4/h6-12H,5,13-14,27H2,1-4H3
InChIKeyFBJBFFFSNMWRKD-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate

tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate (PubChem CID 59830924) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
PubChem CID59830924
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Nametert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
SMILESCCOc1nc(Cl)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H27ClFN3O3/c1-5-31-23-28-21(25)20(13-27)29(23)14-16-11-10-15(12-19(16)26)17-8-6-7-9-18(17)22(30)32-24(2,3)4/h6-12H,5,13-14,27H2,1-4H3
InChIKeyFBJBFFFSNMWRKD-UHFFFAOYSA-N
XLogP5.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925
butyl 2-[4-[[4-ethenyl-2-ethoxy-5-(nitrosomethyl)imidazol-1-yl]methyl]-3-fluorophenyl]benzoate
CID 91062203
(2S)-N-[[5-chloro-2-ethoxy-3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 152771252
2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 68719632
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
2-[4-[[5-[[(3-cyclobutyl-2-sulfanylpropanoyl)amino]methyl]-2-ethoxy-4-ethylimidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87219179
2-[4-[[2-ethoxy-4-methyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 87218622
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036403
tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 172937933
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate (CID 59830924) is tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate is CCOc1nc(Cl)c(CN)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
The InChIKey is FBJBFFFSNMWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-5-31-23-28-21(25)20(13-27)29(23)14-16-11-10-15(12-19(16)26)17-8-6-7-9-18(17)22(30)32-24(2,3)4/h6-12H,5,13-14,27H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate?
tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate has a molecular weight of 459.95 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate is sourced from PubChem (CID 59830924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).