methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate

C18H19BrN2O3 — CID 9040291

IUPACmethyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-21(11-13-7-9-14(19)10-8-13)12-17(22)20-16-6-4-3-5-15(16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyMRBKUXGIXQKUSW-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate

methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate (PubChem CID 9040291) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
PubChem CID9040291
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namemethyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3/c1-21(11-13-7-9-14(19)10-8-13)12-17(22)20-16-6-4-3-5-15(16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyMRBKUXGIXQKUSW-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
2-[(4-bromophenyl)methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 9039948
2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 18135121
2-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)acetamide
CID 2657318
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2657308
methyl 2-[[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]amino]benzoate
CID 109001431
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 8766688
2-[(4-bromophenyl)methyl-methylamino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2657306
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2698726
N-(2-ethylphenyl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 27095559
2-[(4-bromophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 18078781
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate (CID 9040291) is methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate?
The InChIKey is MRBKUXGIXQKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-21(11-13-7-9-14(19)10-8-13)12-17(22)20-16-6-4-3-5-15(16)18(23)24-2/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate has a molecular weight of 391.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9040291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).