ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate

C13H14N4O2 — CID 104718923

IUPACethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2c(C#N)cccc21
InChIInChI=1S/C13H14N4O2/c1-2-19-11(18)6-7-17-10-5-3-4-9(8-14)12(10)16-13(17)15/h3-5H,2,6-7H2,1H3,(H2,15,16)
InChIKeyQCSHQZVTLPDCFX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.44
Rot. Bonds4

About ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate

ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate (PubChem CID 104718923) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
PubChem CID104718923
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2c(C#N)cccc21
InChIInChI=1S/C13H14N4O2/c1-2-19-11(18)6-7-17-10-5-3-4-9(8-14)12(10)16-13(17)15/h3-5H,2,6-7H2,1H3,(H2,15,16)
InChIKeyQCSHQZVTLPDCFX-UHFFFAOYSA-N
XLogP1.44
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonitrile
CID 113444999
2-amino-1-[2-(2-methylphenyl)ethyl]benzimidazole-4-carbonitrile
CID 104719063
2-amino-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104718973
2-amino-1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzimidazole-4-carbonitrile
CID 106375028
2-amino-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906796
ethyl 4-(4-cyanoindazol-1-yl)butanoate
CID 59316779
2-amino-1-[(2-methoxyphenyl)methyl]benzimidazole-4-carbonitrile
CID 104718630
2-amino-1-(3-cyclopentylpropyl)benzimidazole-4-carbonitrile
CID 106008009
2-amino-1-[(1-methylcyclopentyl)methyl]benzimidazole-4-carbonitrile
CID 104718989
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate (CID 104718923) is ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(N)nc2c(C#N)cccc21.
What is the InChIKey of ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate?
The InChIKey is QCSHQZVTLPDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-19-11(18)6-7-17-10-5-3-4-9(8-14)12(10)16-13(17)15/h3-5H,2,6-7H2,1H3,(H2,15,16).
What are the key properties of ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate?
ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate has a molecular weight of 258.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 104718923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).