(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide

C17H21N3O4 — CID 7911553

IUPAC(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C17H21N3O4/c1-5-23-15-9-12(8-13(10-18)16(19)21)6-7-14(15)24-11(2)17(22)20(3)4/h6-9,11H,5H2,1-4H3,(H2,19,21)/b13-8+/t11-/m0/s1
InChIKeyIZEKWLPNRPLAGK-ZWSXMNCCSA-N
MW331.37 g/mol
LogP1.33
Rot. Bonds7

About (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide

(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide (PubChem CID 7911553) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
PubChem CID7911553
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C17H21N3O4/c1-5-23-15-9-12(8-13(10-18)16(19)21)6-7-14(15)24-11(2)17(22)20(3)4/h6-9,11H,5H2,1-4H3,(H2,19,21)/b13-8+/t11-/m0/s1
InChIKeyIZEKWLPNRPLAGK-ZWSXMNCCSA-N
XLogP1.33
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-N-benzyl-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911739
(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 7911766
2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enethioamide
CID 3511020
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 43122479
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
CID 7970465
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide (CID 7911553) is (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(N)=O)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
The InChIKey is IZEKWLPNRPLAGK-ZWSXMNCCSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-23-15-9-12(8-13(10-18)16(19)21)6-7-14(15)24-11(2)17(22)20(3)4/h6-9,11H,5H2,1-4H3,(H2,19,21)/b13-8+/t11-/m0/s1.
What are the key properties of (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide?
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide has a molecular weight of 331.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 7911553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).