methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate

C21H20N2O4 — CID 55804926

IUPACmethyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C21H20N2O4/c1-3-18-17(16-6-4-5-7-19(16)27-18)12-13-20(24)22-14-8-10-15(11-9-14)23-21(25)26-2/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)/b13-12+
InChIKeyMSVWTWKWMFMVTH-OUKQBFOZSA-N
MW364.40 g/mol
LogP4.83
Rot. Bonds5

About methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate

methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate (PubChem CID 55804926) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
PubChem CID55804926
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C21H20N2O4/c1-3-18-17(16-6-4-5-7-19(16)27-18)12-13-20(24)22-14-8-10-15(11-9-14)23-21(25)26-2/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)/b13-12+
InChIKeyMSVWTWKWMFMVTH-OUKQBFOZSA-N
XLogP4.83
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55622235
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
N-[3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708299
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 78823120
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)prop-2-enamide
CID 110002731
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]prop-2-enamide
CID 55697866
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 55457929
N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 8870811

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate (CID 55804926) is methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate is CCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate?
The InChIKey is MSVWTWKWMFMVTH-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-18-17(16-6-4-5-7-19(16)27-18)12-13-20(24)22-14-8-10-15(11-9-14)23-21(25)26-2/h4-13H,3H2,1-2H3,(H,22,24)(H,23,25)/b13-12+.
What are the key properties of methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate?
methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate has a molecular weight of 364.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55804926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).