methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate

C14H18BrN3O3 — CID 65297973

IUPACmethyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-14(2,12(19)21-3)6-9(16)7-4-10-11(5-8(7)15)18-13(20)17-10/h4-5,9H,6,16H2,1-3H3,(H2,17,18,20)
InChIKeyWYASCMWLHZBVBY-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate

methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate (PubChem CID 65297973) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
PubChem CID65297973
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Namemethyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-14(2,12(19)21-3)6-9(16)7-4-10-11(5-8(7)15)18-13(20)17-10/h4-5,9H,6,16H2,1-3H3,(H2,17,18,20)
InChIKeyWYASCMWLHZBVBY-UHFFFAOYSA-N
XLogP2.21
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate 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-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate (CID 65297973) is methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(N)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate?
The InChIKey is WYASCMWLHZBVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-14(2,12(19)21-3)6-9(16)7-4-10-11(5-8(7)15)18-13(20)17-10/h4-5,9H,6,16H2,1-3H3,(H2,17,18,20).
What are the key properties of methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate?
methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate has a molecular weight of 356.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate is sourced from PubChem (CID 65297973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).