methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate

C20H18ClN3O3 — CID 43925127

IUPACmethyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cn3ccnc3C)cc2)c1
InChIInChI=1S/C20H18ClN3O3/c1-13-22-9-10-24(13)12-14-3-5-15(6-4-14)19(25)23-18-11-16(20(26)27-2)7-8-17(18)21/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyIQFXHWLNANWETH-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate

methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate (PubChem CID 43925127) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate
PubChem CID43925127
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cn3ccnc3C)cc2)c1
InChIInChI=1S/C20H18ClN3O3/c1-13-22-9-10-24(13)12-14-3-5-15(6-4-14)19(25)23-18-11-16(20(26)27-2)7-8-17(18)21/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyIQFXHWLNANWETH-UHFFFAOYSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylimidazol-1-yl)methyl]-N-(2-methylphenyl)benzamide
CID 43919010
N-(4-bromo-3-chlorophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43924902
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 46765943
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
N-(3,4-dimethylphenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43919290
N-(3-acetamidophenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43925818
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 100587627
ethyl 4-chloro-3-(pyridine-4-carbonylamino)benzoate
CID 7311998
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-chloro-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 134048539
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92681215
N-(5-acetyl-2-chlorophenyl)-4-(methoxymethyl)benzamide
CID 71969037

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate (CID 43925127) is methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cn3ccnc3C)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate?
The InChIKey is IQFXHWLNANWETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-13-22-9-10-24(13)12-14-3-5-15(6-4-14)19(25)23-18-11-16(20(26)27-2)7-8-17(18)21/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate?
methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate has a molecular weight of 383.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 43925127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).