(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide

C28H27N3O3 — CID 11762189

IUPAC(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OCCc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C28H27N3O3/c1-20-16-24(10-13-27(20)34-15-14-22-6-4-3-5-7-22)17-25(18-29)28(33)30-19-23-8-11-26(12-9-23)31-21(2)32/h3-13,16-17H,14-15,19H2,1-2H3,(H,30,33)(H,31,32)/b25-17+
InChIKeyAAEFSQGMQVBELF-KOEQRZSOSA-N
MW453.54 g/mol
LogP4.80
Rot. Bonds9

About (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide

(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide (PubChem CID 11762189) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide
PubChem CID11762189
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OCCc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C28H27N3O3/c1-20-16-24(10-13-27(20)34-15-14-22-6-4-3-5-7-22)17-25(18-29)28(33)30-19-23-8-11-26(12-9-23)31-21(2)32/h3-13,16-17H,14-15,19H2,1-2H3,(H,30,33)(H,31,32)/b25-17+
InChIKeyAAEFSQGMQVBELF-KOEQRZSOSA-N
XLogP4.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]-N-[(4-phenoxyphenyl)methyl]prop-2-enamide
CID 11134701
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide (CID 11762189) is (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide is CC(=O)Nc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OCCc3ccccc3)c(C)c2)cc1.
What is the InChIKey of (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The InChIKey is AAEFSQGMQVBELF-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-20-16-24(10-13-27(20)34-15-14-22-6-4-3-5-7-22)17-25(18-29)28(33)30-19-23-8-11-26(12-9-23)31-21(2)32/h3-13,16-17H,14-15,19H2,1-2H3,(H,30,33)(H,31,32)/b25-17+.
What are the key properties of (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide?
(E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-acetamidophenyl)methyl]-2-cyano-3-[3-methyl-4-(2-phenylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11762189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).