(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

C20H20N2O3 — CID 26534654

IUPAC(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2)ccc1OCC#N
InChIInChI=1S/C20H20N2O3/c1-22(15-17-6-4-3-5-7-17)20(23)11-9-16-8-10-18(25-13-12-21)19(14-16)24-2/h3-11,14H,13,15H2,1-2H3/b11-9+
InChIKeyBBWQRQXGPSQMOS-PKNBQFBNSA-N
MW336.39 g/mol
LogP3.27
Rot. Bonds7

About (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 26534654) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID26534654
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2)ccc1OCC#N
InChIInChI=1S/C20H20N2O3/c1-22(15-17-6-4-3-5-7-17)20(23)11-9-16-8-10-18(25-13-12-21)19(14-16)24-2/h3-11,14H,13,15H2,1-2H3/b11-9+
InChIKeyBBWQRQXGPSQMOS-PKNBQFBNSA-N
XLogP3.27
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30278837
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2478298
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 55865826
[(1S)-1,2-diphenylethyl] (Z)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97435275
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-N-[(3-methoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 29251286
N-[benzyl(methyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3334235

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (CID 26534654) is (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)Cc2ccccc2)ccc1OCC#N.
What is the InChIKey of (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is BBWQRQXGPSQMOS-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22(15-17-6-4-3-5-7-17)20(23)11-9-16-8-10-18(25-13-12-21)19(14-16)24-2/h3-11,14H,13,15H2,1-2H3/b11-9+.
What are the key properties of (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 26534654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).