(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide

C16H18N2O3 — CID 146025184

IUPAC(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide
SMILESCC1(C)COC(/C=C(/C#N)C(=O)NCc2ccccc2)O1
InChIInChI=1S/C16H18N2O3/c1-16(2)11-20-14(21-16)8-13(9-17)15(19)18-10-12-6-4-3-5-7-12/h3-8,14H,10-11H2,1-2H3,(H,18,19)/b13-8-
InChIKeyZEEXDULHUNJUPZ-JYRVWZFOSA-N
MW286.33 g/mol
LogP1.90
Rot. Bonds4

About (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide (PubChem CID 146025184) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide
PubChem CID146025184
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide
SMILESCC1(C)COC(/C=C(/C#N)C(=O)NCc2ccccc2)O1
InChIInChI=1S/C16H18N2O3/c1-16(2)11-20-14(21-16)8-13(9-17)15(19)18-10-12-6-4-3-5-7-12/h3-8,14H,10-11H2,1-2H3,(H,18,19)/b13-8-
InChIKeyZEEXDULHUNJUPZ-JYRVWZFOSA-N
XLogP1.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.90
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)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
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CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
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(Z)-N-benzyl-2-cyano-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108842221
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
CID 921799
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide (CID 146025184) is (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide is CC1(C)COC(/C=C(/C#N)C(=O)NCc2ccccc2)O1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide?
The InChIKey is ZEEXDULHUNJUPZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)11-20-14(21-16)8-13(9-17)15(19)18-10-12-6-4-3-5-7-12/h3-8,14H,10-11H2,1-2H3,(H,18,19)/b13-8-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide has a molecular weight of 286.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(4,4-dimethyl-1,3-dioxolan-2-yl)prop-2-enamide is sourced from PubChem (CID 146025184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).