ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate

C13H17N3O2 — CID 116914274

IUPACethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
SMILESCCOC(=O)C(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-4-18-13(17)12(16(2)3)9-5-6-10-11(7-9)15-8-14-10/h5-8,12H,4H2,1-3H3,(H,14,15)
InChIKeyKSHZCVVANSXEAJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate

ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate (PubChem CID 116914274) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
PubChem CID116914274
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
SMILESCCOC(=O)C(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-4-18-13(17)12(16(2)3)9-5-6-10-11(7-9)15-8-14-10/h5-8,12H,4H2,1-3H3,(H,14,15)
InChIKeyKSHZCVVANSXEAJ-UHFFFAOYSA-N
XLogP1.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
6-pentan-3-yl-1H-benzimidazole
CID 134401277
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)ethanol
CID 116857291
5-(3H-benzimidazol-5-yl)-5-(dimethylamino)pentan-2-one
CID 116910664
1-(3H-benzimidazol-5-yl)-1-N,1-N,3-trimethylbutane-1,3-diamine
CID 116905075
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
1-(3H-benzimidazol-5-yl)-2-ethyl-N,N-dimethylpropane-1,3-diamine
CID 116913369
ethyl 2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)acetate
CID 116914223
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
ethyl 2-(2,3-dihydro-1H-inden-5-yl)-2-(dimethylamino)acetate
CID 116914231
methyl 2-(dimethylamino)-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 116857134
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate?
The IUPAC name of ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate (CID 116914274) is ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate.
What is the SMILES notation for ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate?
The canonical SMILES for ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate is CCOC(=O)C(c1ccc2nc[nH]c2c1)N(C)C.
What is the InChIKey of ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate?
The InChIKey is KSHZCVVANSXEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-18-13(17)12(16(2)3)9-5-6-10-11(7-9)15-8-14-10/h5-8,12H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate?
ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate has a molecular weight of 247.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate is sourced from PubChem (CID 116914274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).