(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide

C21H21N3O3 — CID 60555532

IUPAC(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)Nc1ccccc1NC(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O3/c1-14(2)22-21(26)24-18-9-5-4-8-17(18)23-20(25)12-11-16-13-15-7-3-6-10-19(15)27-16/h3-14H,1-2H3,(H,23,25)(H2,22,24,26)/b12-11+
InChIKeyFKIXTJICDUCJBA-VAWYXSNFSA-N
MW363.42 g/mol
LogP4.61
Rot. Bonds5

About (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide (PubChem CID 60555532) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
PubChem CID60555532
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)Nc1ccccc1NC(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O3/c1-14(2)22-21(26)24-18-9-5-4-8-17(18)23-20(25)12-11-16-13-15-7-3-6-10-19(15)27-16/h3-14H,1-2H3,(H,23,25)(H2,22,24,26)/b12-11+
InChIKeyFKIXTJICDUCJBA-VAWYXSNFSA-N
XLogP4.61
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.61
H-Bond Donors ≤ 53
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-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
(E)-3-(1-benzofuran-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886328
(E)-3-(1-benzofuran-2-yl)-N-[1-(3-chlorophenyl)ethyl]prop-2-enamide
CID 18283459
methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate
CID 78832923
N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
CID 98906428
(E)-3-(1-benzofuran-2-yl)-N-quinolin-3-ylprop-2-enamide
CID 32840230
(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 35802231
(E)-3-(4-methylphenyl)-N-(2-oxochromen-3-yl)prop-2-enamide
CID 6057611
(E)-N-[2-(propan-2-ylcarbamoylamino)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 60555480
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
3-(1-benzofuran-2-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 74633280

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide (CID 60555532) is (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide is CC(C)NC(=O)Nc1ccccc1NC(=O)/C=C/c1cc2ccccc2o1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
The InChIKey is FKIXTJICDUCJBA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)22-21(26)24-18-9-5-4-8-17(18)23-20(25)12-11-16-13-15-7-3-6-10-19(15)27-16/h3-14H,1-2H3,(H,23,25)(H2,22,24,26)/b12-11+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 60555532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).