[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate

C20H21N3O3 — CID 99788360

IUPAC[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H21N3O3/c1-13(24)26-20(2,3)19(25)21-15-11-9-14(10-12-15)18-22-16-7-5-6-8-17(16)23(18)4/h5-12H,1-4H3,(H,21,25)
InChIKeyHPQOAKNGJVQLEV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.52
Rot. Bonds4

About [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate

[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate (PubChem CID 99788360) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate
PubChem CID99788360
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H21N3O3/c1-13(24)26-20(2,3)19(25)21-15-11-9-14(10-12-15)18-22-16-7-5-6-8-17(16)23(18)4/h5-12H,1-4H3,(H,21,25)
InChIKeyHPQOAKNGJVQLEV-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethylamino)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]acetamide
CID 119822806
2-amino-3-methyl-N-[4-(1-methylbenzimidazol-2-yl)phenyl]pentanamide;hydrochloride
CID 119822813
5-bromo-N-[4-(1-methylbenzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 51135396
N-[4-(1-methylbenzimidazol-2-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119822821
N-[4-(1-methylbenzimidazol-2-yl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 126772083
N-[4-(1-methylbenzimidazol-2-yl)phenyl]azepane-4-carboxamide
CID 167936099
1-(4-methoxyphenyl)-3-(1-methylbenzimidazol-2-yl)urea
CID 35280532
3-amino-N-[4-(1-methylbenzimidazol-2-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119822799
4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide
CID 56527841
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate (CID 99788360) is [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3n2C)cc1.
What is the InChIKey of [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is HPQOAKNGJVQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(24)26-20(2,3)19(25)21-15-11-9-14(10-12-15)18-22-16-7-5-6-8-17(16)23(18)4/h5-12H,1-4H3,(H,21,25).
What are the key properties of [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate?
[2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 351.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-(1-methylbenzimidazol-2-yl)anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 99788360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).