4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile

C13H16N4O — CID 115231960

IUPAC4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
SMILESN#CCCCNCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N4O/c14-6-1-2-7-15-8-5-10-3-4-11-12(9-10)17-13(18)16-11/h3-4,9,15H,1-2,5,7-8H2,(H2,16,17,18)
InChIKeySYOSNKSNWDAJJX-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.29
Rot. Bonds6

About 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile

4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile (PubChem CID 115231960) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
PubChem CID115231960
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
SMILESN#CCCCNCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N4O/c14-6-1-2-7-15-8-5-10-3-4-11-12(9-10)17-13(18)16-11/h3-4,9,15H,1-2,5,7-8H2,(H2,16,17,18)
InChIKeySYOSNKSNWDAJJX-UHFFFAOYSA-N
XLogP1.29
TPSA84.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115217079
5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115198026
1-cyano-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]formamide
CID 115172542
5-[2-[(2-amino-2-methylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115136177
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880
5-[2-[2-(aminomethyl)butylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115251675
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
4-[2-(4-phenylphenyl)ethylamino]butanenitrile
CID 115231915
methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
CID 117043544
5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
CID 87983574

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile?
The IUPAC name of 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile (CID 115231960) is 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile?
The canonical SMILES for 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile is N#CCCCNCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile?
The InChIKey is SYOSNKSNWDAJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-6-1-2-7-15-8-5-10-3-4-11-12(9-10)17-13(18)16-11/h3-4,9,15H,1-2,5,7-8H2,(H2,16,17,18).
What are the key properties of 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile?
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile has a molecular weight of 244.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile is sourced from PubChem (CID 115231960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).