methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate

C12H15N3O2 — CID 115232977

IUPACmethyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-15(7-12(16)17-2)6-9-3-4-10-11(5-9)14-8-13-10/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyUYXNWCPMPQSQDB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate

methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate (PubChem CID 115232977) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
PubChem CID115232977
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
SMILESCOC(=O)CN(C)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-15(7-12(16)17-2)6-9-3-4-10-11(5-9)14-8-13-10/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyUYXNWCPMPQSQDB-UHFFFAOYSA-N
XLogP1.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
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 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801390
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate?
The IUPAC name of methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate (CID 115232977) is methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate.
What is the SMILES notation for methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate?
The canonical SMILES for methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate is COC(=O)CN(C)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate?
The InChIKey is UYXNWCPMPQSQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-15(7-12(16)17-2)6-9-3-4-10-11(5-9)14-8-13-10/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate?
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate has a molecular weight of 233.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate is sourced from PubChem (CID 115232977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).