(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide

C21H23N3O2 — CID 37315764

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
SMILESCN(CCCNC(=O)/C=C/c1ccc(OCC#N)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-24(19-6-3-2-4-7-19)16-5-15-23-21(25)13-10-18-8-11-20(12-9-18)26-17-14-22/h2-4,6-13H,5,15-17H2,1H3,(H,23,25)/b13-10+
InChIKeyJDZRPLBPUIMZJE-JLHYYAGUSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds9

About (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide (PubChem CID 37315764) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
PubChem CID37315764
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
SMILESCN(CCCNC(=O)/C=C/c1ccc(OCC#N)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-24(19-6-3-2-4-7-19)16-5-15-23-21(25)13-10-18-8-11-20(12-9-18)26-17-14-22/h2-4,6-13H,5,15-17H2,1H3,(H,23,25)/b13-10+
InChIKeyJDZRPLBPUIMZJE-JLHYYAGUSA-N
XLogP3.24
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 78778090
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
(E)-N-[3-(dimethylamino)propyl]-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497194
(E)-3-(2-ethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 43008492
(E)-3-(2,4-dimethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315728
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide (CID 37315764) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide is CN(CCCNC(=O)/C=C/c1ccc(OCC#N)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide?
The InChIKey is JDZRPLBPUIMZJE-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-24(19-6-3-2-4-7-19)16-5-15-23-21(25)13-10-18-8-11-20(12-9-18)26-17-14-22/h2-4,6-13H,5,15-17H2,1H3,(H,23,25)/b13-10+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide is sourced from PubChem (CID 37315764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).