3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

C15H19N3O3 — CID 115933201

IUPAC3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCNC(=O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H19N3O3/c1-9(2)14-17-11-6-4-5-10(15(20)21)13(11)18(14)8-7-12(19)16-3/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyZJSPIENKYGCPRJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.99
Rot. Bonds5

About 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115933201) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115933201
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCNC(=O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H19N3O3/c1-9(2)14-17-11-6-4-5-10(15(20)21)13(11)18(14)8-7-12(19)16-3/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyZJSPIENKYGCPRJ-UHFFFAOYSA-N
XLogP1.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933177
3-(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-N-methylpropanamide
CID 114585014

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115933201) is 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is CNC(=O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is ZJSPIENKYGCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9(2)14-17-11-6-4-5-10(15(20)21)13(11)18(14)8-7-12(19)16-3/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).