(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide

C17H16N2O2 — CID 840901

IUPAC(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)o1
InChIInChI=1S/C17H16N2O2/c1-12-8-9-16(21-12)10-15(11-18)17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,1-2H3,(H,19,20)/b15-10+/t13-/m1/s1
InChIKeyXOMBGKSEBIATEF-QQFZQELXSA-N
MW280.33 g/mol
LogP3.37
Rot. Bonds4

About (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 840901) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID840901
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)o1
InChIInChI=1S/C17H16N2O2/c1-12-8-9-16(21-12)10-15(11-18)17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,1-2H3,(H,19,20)/b15-10+/t13-/m1/s1
InChIKeyXOMBGKSEBIATEF-QQFZQELXSA-N
XLogP3.37
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.37
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

2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
(Z)-2-cyano-3-(furan-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40543296
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126229124
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 126248797
(Z)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 27493123
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126243767
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 840901) is (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)o1.
What is the InChIKey of (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is XOMBGKSEBIATEF-QQFZQELXSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-8-9-16(21-12)10-15(11-18)17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,1-2H3,(H,19,20)/b15-10+/t13-/m1/s1.
What are the key properties of (E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 280.33 g/mol, XLogP of 3.37, 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-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 840901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).