(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C14H17N3O3 — CID 108840827

IUPAC(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCO)cc1
InChIInChI=1S/C14H17N3O3/c1-20-13-4-2-11(3-5-13)9-17-14(19)12(8-15)10-16-6-7-18/h2-5,10,16,18H,6-7,9H2,1H3,(H,17,19)/b12-10-
InChIKeyNLHQWWUIMRPQLL-BENRWUELSA-N
MW275.31 g/mol
LogP0.30
Rot. Bonds7

About (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840827) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840827
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCO)cc1
InChIInChI=1S/C14H17N3O3/c1-20-13-4-2-11(3-5-13)9-17-14(19)12(8-15)10-16-6-7-18/h2-5,10,16,18H,6-7,9H2,1H3,(H,17,19)/b12-10-
InChIKeyNLHQWWUIMRPQLL-BENRWUELSA-N
XLogP0.30
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
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-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108863313
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840827) is (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\NCCO)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is NLHQWWUIMRPQLL-BENRWUELSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-13-4-2-11(3-5-13)9-17-14(19)12(8-15)10-16-6-7-18/h2-5,10,16,18H,6-7,9H2,1H3,(H,17,19)/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 275.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).