4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C21H20N2O3 — CID 46556383

IUPAC4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20N2O3/c1-14(19-13-17-5-3-4-6-18(17)26-19)23-20(24)12-9-15-7-10-16(11-8-15)21(25)22-2/h3-14H,1-2H3,(H,22,25)(H,23,24)/b12-9+
InChIKeyXPTHHJJCHHFAIS-FMIVXFBMSA-N
MW348.40 g/mol
LogP3.68
Rot. Bonds5

About 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 46556383) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID46556383
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C21H20N2O3/c1-14(19-13-17-5-3-4-6-18(17)26-19)23-20(24)12-9-15-7-10-16(11-8-15)21(25)22-2/h3-14H,1-2H3,(H,22,25)(H,23,24)/b12-9+
InChIKeyXPTHHJJCHHFAIS-FMIVXFBMSA-N
XLogP3.68
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-phenylprop-2-enamide
CID 9365900
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 46612704
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047555
(E)-N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9368140
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9368335
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9366370
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040641

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 46556383) is 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC(C)c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is XPTHHJJCHHFAIS-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(19-13-17-5-3-4-6-18(17)26-19)23-20(24)12-9-15-7-10-16(11-8-15)21(25)22-2/h3-14H,1-2H3,(H,22,25)(H,23,24)/b12-9+.
What are the key properties of 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 348.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 46556383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).