methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate

C19H20N2O3 — CID 122212842

IUPACmethyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(-c2ccc(C)cc2)c2cc(C)ccc21
InChIInChI=1S/C19H20N2O3/c1-13-4-7-15(8-5-13)21-17-12-14(2)6-9-16(17)20(19(21)23)11-10-18(22)24-3/h4-9,12H,10-11H2,1-3H3
InChIKeyWBWHICYOTWFYNP-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate

methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate (PubChem CID 122212842) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate
PubChem CID122212842
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(-c2ccc(C)cc2)c2cc(C)ccc21
InChIInChI=1S/C19H20N2O3/c1-13-4-7-15(8-5-13)21-17-12-14(2)6-9-16(17)20(19(21)23)11-10-18(22)24-3/h4-9,12H,10-11H2,1-3H3
InChIKeyWBWHICYOTWFYNP-UHFFFAOYSA-N
XLogP2.97
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
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CID 170946702
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate
CID 70160834
methyl 3-[2-(5-chlorothiophene-2-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]propanoate
CID 8612099
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
3-(4-methoxyphenyl)-6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-2,4-dione
CID 71956372
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
methyl 2-[1-(2-aminoethyl)-2,5-dimethylindol-3-yl]acetate
CID 83948475
methyl 4-(4-methyl-2-oxo-1-pyridinyl)butanoate
CID 62960871
1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate (CID 122212842) is methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate is COC(=O)CCn1c(=O)n(-c2ccc(C)cc2)c2cc(C)ccc21.
What is the InChIKey of methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate?
The InChIKey is WBWHICYOTWFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-4-7-15(8-5-13)21-17-12-14(2)6-9-16(17)20(19(21)23)11-10-18(22)24-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate?
methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate has a molecular weight of 324.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-3-(4-methylphenyl)-2-oxobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 122212842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).