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

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Related Compounds

2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
Methyl (4-oxo-3-phenyl-2-thioxo-1-imidazolidinyl)acetate
CID 888423
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
ethyl 2-(1-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-4-yl)acetate
CID 56680099
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate;hydrobromide
CID 16192754
2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-propylacetamide
CID 2001019
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
(3-Butoxycarbonylmethyl-6-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid butyl ester
CID 1900387
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
Butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
CID 6602924
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
CID 53376158

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).