(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide

C21H17NO4 — CID 5425994

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
SMILESO=C(NCc1ccc2c(c1)OCO2)/C(=C/c1ccco1)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-21(22-13-15-8-9-19-20(11-15)26-14-25-19)18(12-17-7-4-10-24-17)16-5-2-1-3-6-16/h1-12H,13-14H2,(H,22,23)/b18-12+
InChIKeyOMGDCBJZMIVNNM-LDADJPATSA-N
MW347.37 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide (PubChem CID 5425994) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
PubChem CID5425994
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
SMILESO=C(NCc1ccc2c(c1)OCO2)/C(=C/c1ccco1)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-21(22-13-15-8-9-19-20(11-15)26-14-25-19)18(12-17-7-4-10-24-17)16-5-2-1-3-6-16/h1-12H,13-14H2,(H,22,23)/b18-12+
InChIKeyOMGDCBJZMIVNNM-LDADJPATSA-N
XLogP3.87
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 100735360
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560131
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
(E)-3-(furan-2-yl)-N-(3-methylbutyl)-2-phenylprop-2-enamide
CID 6389358
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
CID 6111236
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[3-[(4-chlorophenyl)methylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4521478
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide (CID 5425994) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide is O=C(NCc1ccc2c(c1)OCO2)/C(=C/c1ccco1)c1ccccc1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide?
The InChIKey is OMGDCBJZMIVNNM-LDADJPATSA-N. The full InChI is InChI=1S/C21H17NO4/c23-21(22-13-15-8-9-19-20(11-15)26-14-25-19)18(12-17-7-4-10-24-17)16-5-2-1-3-6-16/h1-12H,13-14H2,(H,22,23)/b18-12+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide has a molecular weight of 347.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 5425994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).