ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate

C12H15N3O2 — CID 115257391

IUPACethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
SMILESCCOC(=O)CNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-2-17-12(16)7-13-6-9-3-4-10-11(5-9)15-8-14-10/h3-5,8,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyJBHTXMFZEOZENQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.22
Rot. Bonds5

About ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate

ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate (PubChem CID 115257391) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
PubChem CID115257391
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nameethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
SMILESCCOC(=O)CNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O2/c1-2-17-12(16)7-13-6-9-3-4-10-11(5-9)15-8-14-10/h3-5,8,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyJBHTXMFZEOZENQ-UHFFFAOYSA-N
XLogP1.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027
ethyl 2-[(5-methyl-1H-imidazol-4-yl)methylamino]acetate
CID 62742479
N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158058
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate
CID 116931331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate (CID 115257391) is ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate is CCOC(=O)CNCc1ccc2nc[nH]c2c1.
What is the InChIKey of ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate?
The InChIKey is JBHTXMFZEOZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-17-12(16)7-13-6-9-3-4-10-11(5-9)15-8-14-10/h3-5,8,13H,2,6-7H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate?
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate is sourced from PubChem (CID 115257391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).