(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile

C16H17N3O — CID 46193643

IUPAC(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
SMILESCCn1ccnc1C(C)O/C(=C\C#N)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-3-19-12-11-18-16(19)13(2)20-15(9-10-17)14-7-5-4-6-8-14/h4-9,11-13H,3H2,1-2H3/b15-9-
InChIKeyMZEQZRPIGKBDAD-DHDCSXOGSA-N
MW267.33 g/mol
LogP3.55
Rot. Bonds5

About (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile

(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile (PubChem CID 46193643) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
PubChem CID46193643
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
SMILESCCn1ccnc1C(C)O/C(=C\C#N)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-3-19-12-11-18-16(19)13(2)20-15(9-10-17)14-7-5-4-6-8-14/h4-9,11-13H,3H2,1-2H3/b15-9-
InChIKeyMZEQZRPIGKBDAD-DHDCSXOGSA-N
XLogP3.55
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[1-(1-ethenylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile
CID 46193792
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
1-(1-ethylimidazol-2-yl)-2-phenylethanol
CID 63976496
3-(1-ethylimidazol-2-yl)-N-methylbutan-2-amine
CID 63199792
1-(1-ethylimidazol-2-yl)-N-methyl-2-phenylbutan-1-amine
CID 115860159
3-[(1-ethylimidazol-2-yl)-phenylmethyl]-1,1-dimethylurea
CID 110460025
2-ethoxy-1-(1-ethylimidazol-2-yl)-2-phenylethanol
CID 116757187
2-[1-(1-methylimidazol-2-yl)ethoxy]benzonitrile
CID 117052836
[1-(1-ethylimidazol-2-yl)-2-phenoxyethyl]hydrazine
CID 105212900
(E)-3-(1-methylimidazol-2-yl)-3-phenylprop-2-enenitrile
CID 102421833
4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 122016621
1-(1-ethylimidazol-2-yl)-2-methoxypropan-1-ol
CID 79616649

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile (CID 46193643) is (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile is CCn1ccnc1C(C)O/C(=C\C#N)c1ccccc1.
What is the InChIKey of (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile?
The InChIKey is MZEQZRPIGKBDAD-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-19-12-11-18-16(19)13(2)20-15(9-10-17)14-7-5-4-6-8-14/h4-9,11-13H,3H2,1-2H3/b15-9-.
What are the key properties of (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile?
(Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile has a molecular weight of 267.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1-ethylimidazol-2-yl)ethoxy]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 46193643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).