methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate

C13H17N3O2 — CID 115232458

IUPACmethyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-16(6-5-13(17)18-2)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyBZKLGSJODORCKW-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.56
Rot. Bonds5

About methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate

methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate (PubChem CID 115232458) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
PubChem CID115232458
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-16(6-5-13(17)18-2)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyBZKLGSJODORCKW-UHFFFAOYSA-N
XLogP1.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801390
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate (CID 115232458) is methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate is COC(=O)CCN(C)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate?
The InChIKey is BZKLGSJODORCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(6-5-13(17)18-2)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate?
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate has a molecular weight of 247.30 g/mol, XLogP of 1.56, 5 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-ylmethyl(methyl)amino]propanoate is sourced from PubChem (CID 115232458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).