(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C19H16N2O3 — CID 19183889

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H16N2O3/c20-12-16(10-15-6-7-17-18(11-15)24-13-23-17)19(22)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,21,22)/b16-10-
InChIKeyNAMJMCMKYDUPDY-YBEGLDIGSA-N
MW320.35 g/mol
LogP2.68
Rot. Bonds5

About (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 19183889) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID19183889
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H16N2O3/c20-12-16(10-15-6-7-17-18(11-15)24-13-23-17)19(22)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,21,22)/b16-10-
InChIKeyNAMJMCMKYDUPDY-YBEGLDIGSA-N
XLogP2.68
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.68
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

[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2340291
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126245570
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 19183889) is (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCc1ccccc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is NAMJMCMKYDUPDY-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-12-16(10-15-6-7-17-18(11-15)24-13-23-17)19(22)21-9-8-14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2,(H,21,22)/b16-10-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 320.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 19183889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).