(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C23H25N3O4 — CID 34330794

IUPAC(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1)C(C)=O
InChIInChI=1S/C23H25N3O4/c1-4-26(17(2)27)16-19-6-5-7-20(14-19)25-23(28)11-9-18-8-10-21(30-13-12-24)22(15-18)29-3/h5-11,14-15H,4,13,16H2,1-3H3,(H,25,28)/b11-9+
InChIKeyPKSPLWRCNZVUJT-PKNBQFBNSA-N
MW407.47 g/mol
LogP3.62
Rot. Bonds9

About (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 34330794) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID34330794
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1)C(C)=O
InChIInChI=1S/C23H25N3O4/c1-4-26(17(2)27)16-19-6-5-7-20(14-19)25-23(28)11-9-18-8-10-21(30-13-12-24)22(15-18)29-3/h5-11,14-15H,4,13,16H2,1-3H3,(H,25,28)/b11-9+
InChIKeyPKSPLWRCNZVUJT-PKNBQFBNSA-N
XLogP3.62
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961562
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]prop-2-enamide
CID 26380331
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
N,N-diethyl-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzamide
CID 31287568

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 34330794) is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is CCN(Cc1cccc(NC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1)C(C)=O.
What is the InChIKey of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is PKSPLWRCNZVUJT-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-26(17(2)27)16-19-6-5-7-20(14-19)25-23(28)11-9-18-8-10-21(30-13-12-24)22(15-18)29-3/h5-11,14-15H,4,13,16H2,1-3H3,(H,25,28)/b11-9+.
What are the key properties of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 34330794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).