(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide

C16H18N2O3 — CID 178201524

IUPAC(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(C2OCCO2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-7-18-15(19)14(11-17)10-12-3-5-13(6-4-12)16-20-8-9-21-16/h3-6,10,16H,2,7-9H2,1H3,(H,18,19)/b14-10+
InChIKeyKCDKJIJTBAEVAX-GXDHUFHOSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds5

About (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide

(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide (PubChem CID 178201524) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
PubChem CID178201524
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(C2OCCO2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-7-18-15(19)14(11-17)10-12-3-5-13(6-4-12)16-20-8-9-21-16/h3-6,10,16H,2,7-9H2,1H3,(H,18,19)/b14-10+
InChIKeyKCDKJIJTBAEVAX-GXDHUFHOSA-N
XLogP2.17
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
CID 167915231
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-2-cyano-3-[2-(oxan-4-yl)pyrazol-3-yl]-N-propylprop-2-enamide
CID 167860658
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide (CID 178201524) is (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1ccc(C2OCCO2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide?
The InChIKey is KCDKJIJTBAEVAX-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-7-18-15(19)14(11-17)10-12-3-5-13(6-4-12)16-20-8-9-21-16/h3-6,10,16H,2,7-9H2,1H3,(H,18,19)/b14-10+.
What are the key properties of (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide?
(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide has a molecular weight of 286.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 178201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).