(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide

C20H21N3O3 — CID 108842324

IUPAC(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
SMILESCOc1ccc(OCCN/C=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3/c1-25-18-7-9-19(10-8-18)26-12-11-22-15-17(13-21)20(24)23-14-16-5-3-2-4-6-16/h2-10,15,22H,11-12,14H2,1H3,(H,23,24)/b17-15-
InChIKeyFBTWFAGEDKMQJW-ICFOKQHNSA-N
MW351.41 g/mol
LogP2.39
Rot. Bonds9

About (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide

(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide (PubChem CID 108842324) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
PubChem CID108842324
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
SMILESCOc1ccc(OCCN/C=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H21N3O3/c1-25-18-7-9-19(10-8-18)26-12-11-22-15-17(13-21)20(24)23-14-16-5-3-2-4-6-16/h2-10,15,22H,11-12,14H2,1H3,(H,23,24)/b17-15-
InChIKeyFBTWFAGEDKMQJW-ICFOKQHNSA-N
XLogP2.39
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833063
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108833807
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108842235
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide (CID 108842324) is (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide is COc1ccc(OCCN/C=C(/C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The InChIKey is FBTWFAGEDKMQJW-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-7-9-19(10-8-18)26-12-11-22-15-17(13-21)20(24)23-14-16-5-3-2-4-6-16/h2-10,15,22H,11-12,14H2,1H3,(H,23,24)/b17-15-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide is sourced from PubChem (CID 108842324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).