(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

C21H22N2O3 — CID 55581004

IUPAC(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)/C=C/c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C21H22N2O3/c1-14(17-4-3-5-19(13-17)23-15(2)24)22-21(25)9-7-16-6-8-20-18(12-16)10-11-26-20/h3-9,12-14H,10-11H2,1-2H3,(H,22,25)(H,23,24)/b9-7+
InChIKeyKGPOHOBLSBSFSA-VQHVLOKHSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds5

About (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 55581004) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
PubChem CID55581004
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)/C=C/c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C21H22N2O3/c1-14(17-4-3-5-19(13-17)23-15(2)24)22-21(25)9-7-16-6-8-20-18(12-16)10-11-26-20/h3-9,12-14H,10-11H2,1-2H3,(H,22,25)(H,23,24)/b9-7+
InChIKeyKGPOHOBLSBSFSA-VQHVLOKHSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
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

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[3-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 55663005
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 55611478
N-[1-(3-acetamidophenyl)ethyl]but-2-enamide
CID 113221646
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 110904699
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 37467981
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368829

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (CID 55581004) is (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is CC(=O)Nc1cccc(C(C)NC(=O)/C=C/c2ccc3c(c2)CCO3)c1.
What is the InChIKey of (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is KGPOHOBLSBSFSA-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(17-4-3-5-19(13-17)23-15(2)24)22-21(25)9-7-16-6-8-20-18(12-16)10-11-26-20/h3-9,12-14H,10-11H2,1-2H3,(H,22,25)(H,23,24)/b9-7+.
What are the key properties of (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 55581004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).