3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid

C20H21N3O5 — CID 119196260

IUPAC3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C20H21N3O5/c1-12(2)28-17-9-8-13(19(25)26)10-14(17)21-18(24)11-23-16-7-5-4-6-15(16)22(3)20(23)27/h4-10,12H,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyVLZKBATWRYGDGN-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.46
Rot. Bonds6

About 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid

3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196260) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196260
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C20H21N3O5/c1-12(2)28-17-9-8-13(19(25)26)10-14(17)21-18(24)11-23-16-7-5-4-6-15(16)22(3)20(23)27/h4-10,12H,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyVLZKBATWRYGDGN-UHFFFAOYSA-N
XLogP2.46
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614233
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675991
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]benzoate
CID 26067711
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18141663
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 24609349
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
N-(2-cyclopentyloxyphenyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55807750
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196260) is 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is VLZKBATWRYGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(2)28-17-9-8-13(19(25)26)10-14(17)21-18(24)11-23-16-7-5-4-6-15(16)22(3)20(23)27/h4-10,12H,11H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).