methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate

C16H15N3O2 — CID 62508537

IUPACmethyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)n1cnc2cc(N)ccc21
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(11-5-3-2-4-6-11)19-10-18-13-9-12(17)7-8-14(13)19/h2-10,15H,17H2,1H3
InChIKeyDGLFTQAFGVJIHQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate

methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate (PubChem CID 62508537) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate
PubChem CID62508537
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)n1cnc2cc(N)ccc21
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(11-5-3-2-4-6-11)19-10-18-13-9-12(17)7-8-14(13)19/h2-10,15H,17H2,1H3
InChIKeyDGLFTQAFGVJIHQ-UHFFFAOYSA-N
XLogP2.38
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate
CID 62508395
1-[(1S)-1-phenylethyl]benzimidazol-5-amine
CID 687989
3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
CID 58653701
3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid
CID 11681496
1-(3-methylpentan-2-yl)benzimidazol-5-amine
CID 62506740
1-(2-methylpentan-3-yl)benzimidazol-5-amine
CID 62506261
methyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
CID 171801445
1-N-propan-2-ylbenzimidazole-1,5-diamine
CID 141134927
1-(2-amino-1-phenylethyl)benzimidazole-5-carboxamide
CID 151845693
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
2-(benzimidazol-1-yl)-N-(5-methyl-1-phenylpyrazol-4-yl)-2-phenylacetamide
CID 166230073
methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate?
The IUPAC name of methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate (CID 62508537) is methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate.
What is the SMILES notation for methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate?
The canonical SMILES for methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate is COC(=O)C(c1ccccc1)n1cnc2cc(N)ccc21.
What is the InChIKey of methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate?
The InChIKey is DGLFTQAFGVJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)15(11-5-3-2-4-6-11)19-10-18-13-9-12(17)7-8-14(13)19/h2-10,15H,17H2,1H3.
What are the key properties of methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate?
methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate has a molecular weight of 281.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-aminobenzimidazol-1-yl)-2-phenylacetate is sourced from PubChem (CID 62508537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).