(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C20H18N2O3 — CID 2378066

IUPAC(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-14(16-5-3-2-4-6-16)22-20(23)17(13-21)11-15-7-8-18-19(12-15)25-10-9-24-18/h2-8,11-12,14H,9-10H2,1H3,(H,22,23)/b17-11+/t14-/m0/s1
InChIKeyQAMDMVMVUMNVMI-MPMPPSQCSA-N
MW334.38 g/mol
LogP3.24
Rot. Bonds4

About (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 2378066) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID2378066
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-14(16-5-3-2-4-6-16)22-20(23)17(13-21)11-15-7-8-18-19(12-15)25-10-9-24-18/h2-8,11-12,14H,9-10H2,1H3,(H,22,23)/b17-11+/t14-/m0/s1
InChIKeyQAMDMVMVUMNVMI-MPMPPSQCSA-N
XLogP3.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.24
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'}

Analyze (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43025648
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
(Z)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124657288
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 2378066) is (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is QAMDMVMVUMNVMI-MPMPPSQCSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(16-5-3-2-4-6-16)22-20(23)17(13-21)11-15-7-8-18-19(12-15)25-10-9-24-18/h2-8,11-12,14H,9-10H2,1H3,(H,22,23)/b17-11+/t14-/m0/s1.
What are the key properties of (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 2378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).