ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

C21H18N4O2 — CID 70067979

IUPACethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(Cc2cccc(C#N)c2)nc2ccc(C#N)cc21
InChIInChI=1S/C21H18N4O2/c1-3-27-21(26)14(2)25-19-10-17(13-23)7-8-18(19)24-20(25)11-15-5-4-6-16(9-15)12-22/h4-10,14H,3,11H2,1-2H3
InChIKeyMDZAHGYKMWKEJJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (PubChem CID 70067979) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
PubChem CID70067979
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(Cc2cccc(C#N)c2)nc2ccc(C#N)cc21
InChIInChI=1S/C21H18N4O2/c1-3-27-21(26)14(2)25-19-10-17(13-23)7-8-18(19)24-20(25)11-15-5-4-6-16(9-15)12-22/h4-10,14H,3,11H2,1-2H3
InChIKeyMDZAHGYKMWKEJJ-UHFFFAOYSA-N
XLogP3.49
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
CID 104715559
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 115471261
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (CID 70067979) is ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is CCOC(=O)C(C)n1c(Cc2cccc(C#N)c2)nc2ccc(C#N)cc21.
What is the InChIKey of ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The InChIKey is MDZAHGYKMWKEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-3-27-21(26)14(2)25-19-10-17(13-23)7-8-18(19)24-20(25)11-15-5-4-6-16(9-15)12-22/h4-10,14H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate has a molecular weight of 358.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-2-[(3-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 70067979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).