3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate

C19H20N2O3 — CID 2685940

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1C
InChIInChI=1S/C19H20N2O3/c1-13-7-5-8-15(14(13)2)18(22)24-12-6-11-21-17-10-4-3-9-16(17)20-19(21)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,23)
InChIKeyMTZZOPPHQDTILB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.19
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate (PubChem CID 2685940) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
PubChem CID2685940
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1C
InChIInChI=1S/C19H20N2O3/c1-13-7-5-8-15(14(13)2)18(22)24-12-6-11-21-17-10-4-3-9-16(17)20-19(21)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,23)
InChIKeyMTZZOPPHQDTILB-UHFFFAOYSA-N
XLogP3.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-ethoxypyridine-3-carboxylate
CID 2685931
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578286
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
CID 9114936
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519640
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate (CID 2685940) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1C.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate?
The InChIKey is MTZZOPPHQDTILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-7-5-8-15(14(13)2)18(22)24-12-6-11-21-17-10-4-3-9-16(17)20-19(21)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,23).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate has a molecular weight of 324.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate is sourced from PubChem (CID 2685940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).