(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide

C16H18N2O2 — CID 167958482

IUPAC(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H18N2O2/c1-3-6-18-16(19)14(10-17)9-12-4-5-15-13(8-12)7-11(2)20-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,19)/b14-9+
InChIKeyXJONCNMDUHZYOZ-NTEUORMPSA-N
MW270.33 g/mol
LogP2.44
Rot. Bonds4

About (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide

(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide (PubChem CID 167958482) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
PubChem CID167958482
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H18N2O2/c1-3-6-18-16(19)14(10-17)9-12-4-5-15-13(8-12)7-11(2)20-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,19)/b14-9+
InChIKeyXJONCNMDUHZYOZ-NTEUORMPSA-N
XLogP2.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 6879600
(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
CID 167915231
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 19109254
(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 2031358
(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
CID 178201524
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2034470
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide (CID 167958482) is (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1ccc2c(c1)CC(C)O2.
What is the InChIKey of (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide?
The InChIKey is XJONCNMDUHZYOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-6-18-16(19)14(10-17)9-12-4-5-15-13(8-12)7-11(2)20-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,18,19)/b14-9+.
What are the key properties of (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide?
(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide has a molecular weight of 270.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 167958482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).