methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate

C16H21N3O4 — CID 78877867

IUPACmethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cn1c(=O)n(C)c2ccccc21)C(C)C
InChIInChI=1S/C16H21N3O4/c1-11(2)18(10-15(21)23-4)14(20)9-19-13-8-6-5-7-12(13)17(3)16(19)22/h5-8,11H,9-10H2,1-4H3
InChIKeyFAIGSGZDGJBQOC-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.75
Rot. Bonds5

About methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate

methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate (PubChem CID 78877867) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate
PubChem CID78877867
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)Cn1c(=O)n(C)c2ccccc21)C(C)C
InChIInChI=1S/C16H21N3O4/c1-11(2)18(10-15(21)23-4)14(20)9-19-13-8-6-5-7-12(13)17(3)16(19)22/h5-8,11H,9-10H2,1-4H3
InChIKeyFAIGSGZDGJBQOC-UHFFFAOYSA-N
XLogP0.75
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate 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 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate (CID 78877867) is methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)Cn1c(=O)n(C)c2ccccc21)C(C)C.
What is the InChIKey of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate?
The InChIKey is FAIGSGZDGJBQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(2)18(10-15(21)23-4)14(20)9-19-13-8-6-5-7-12(13)17(3)16(19)22/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate has a molecular weight of 319.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 78877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).