(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile

C22H20N4O2 — CID 39974002

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCC(=O)N1CCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N4O2/c23-14-17(22-24-18-8-2-3-9-19(18)25-22)13-16-7-1-4-10-20(16)28-15-21(27)26-11-5-6-12-26/h1-4,7-10,13H,5-6,11-12,15H2,(H,24,25)/b17-13+
InChIKeyBTAVHDUVIRDMKL-GHRIWEEISA-N
MW372.43 g/mol
LogP3.63
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile (PubChem CID 39974002) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile
PubChem CID39974002
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1OCC(=O)N1CCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N4O2/c23-14-17(22-24-18-8-2-3-9-19(18)25-22)13-16-7-1-4-10-20(16)28-15-21(27)26-11-5-6-12-26/h1-4,7-10,13H,5-6,11-12,15H2,(H,24,25)/b17-13+
InChIKeyBTAVHDUVIRDMKL-GHRIWEEISA-N
XLogP3.63
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126050353
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
CID 166403515
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
CID 2966921
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile (CID 39974002) is (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccccc1OCC(=O)N1CCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile?
The InChIKey is BTAVHDUVIRDMKL-GHRIWEEISA-N. The full InChI is InChI=1S/C22H20N4O2/c23-14-17(22-24-18-8-2-3-9-19(18)25-22)13-16-7-1-4-10-20(16)28-15-21(27)26-11-5-6-12-26/h1-4,7-10,13H,5-6,11-12,15H2,(H,24,25)/b17-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile has a molecular weight of 372.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 39974002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).