2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile

C18H18N4O — CID 3152523

IUPAC2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H18N4O/c1-3-22(4-2)17-10-9-14(23-17)11-13(12-19)18-20-15-7-5-6-8-16(15)21-18/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyNBIKHBJYZNVEFO-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.07
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile (PubChem CID 3152523) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
PubChem CID3152523
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H18N4O/c1-3-22(4-2)17-10-9-14(23-17)11-13(12-19)18-20-15-7-5-6-8-16(15)21-18/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyNBIKHBJYZNVEFO-UHFFFAOYSA-N
XLogP4.07
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
CID 118732156
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile (CID 3152523) is 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)o1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile?
The InChIKey is NBIKHBJYZNVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-3-22(4-2)17-10-9-14(23-17)11-13(12-19)18-20-15-7-5-6-8-16(15)21-18/h5-11H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile has a molecular weight of 306.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3152523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).