methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate

C13H17N3O2 — CID 116910225

IUPACmethyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-16(2)12(7-13(17)18-3)9-4-5-10-11(6-9)15-8-14-10/h4-6,8,12H,7H2,1-3H3,(H,14,15)
InChIKeyLOPLJWJMVLKLKP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.73
Rot. Bonds4

About methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate

methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate (PubChem CID 116910225) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
PubChem CID116910225
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
SMILESCOC(=O)CC(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C13H17N3O2/c1-16(2)12(7-13(17)18-3)9-4-5-10-11(6-9)15-8-14-10/h4-6,8,12H,7H2,1-3H3,(H,14,15)
InChIKeyLOPLJWJMVLKLKP-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

2-(3H-benzimidazol-5-yl)-2-(dimethylamino)ethanol
CID 116857291
5-(3H-benzimidazol-5-yl)-5-(dimethylamino)pentan-2-one
CID 116910664
ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
CID 116914274
1-(3H-benzimidazol-5-yl)-1-N,1-N,3-trimethylbutane-1,3-diamine
CID 116905075
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
CID 116834074
6-pentan-3-yl-1H-benzimidazole
CID 134401277
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate?
The IUPAC name of methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate (CID 116910225) is methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate.
What is the SMILES notation for methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate?
The canonical SMILES for methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate is COC(=O)CC(c1ccc2nc[nH]c2c1)N(C)C.
What is the InChIKey of methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate?
The InChIKey is LOPLJWJMVLKLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(2)12(7-13(17)18-3)9-4-5-10-11(6-9)15-8-14-10/h4-6,8,12H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate?
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate 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 methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate is sourced from PubChem (CID 116910225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).