(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide

C20H19N3O3 — CID 56808077

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C20H19N3O3/c1-23(13-17-4-2-3-16(11-17)12-21)20(25)10-7-15-5-8-18(9-6-15)26-14-19(22)24/h2-11H,13-14H2,1H3,(H2,22,24)/b10-7+
InChIKeyKFGBLPDBKXCLEJ-JXMROGBWSA-N
MW349.39 g/mol
LogP2.09
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 56808077) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
PubChem CID56808077
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C20H19N3O3/c1-23(13-17-4-2-3-16(11-17)12-21)20(25)10-7-15-5-8-18(9-6-15)26-14-19(22)24/h2-11H,13-14H2,1H3,(H2,22,24)/b10-7+
InChIKeyKFGBLPDBKXCLEJ-JXMROGBWSA-N
XLogP2.09
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide
CID 94813862
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 56810298
N-[(3-cyanophenyl)methyl]-N-methyl-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 55580815
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
(E)-N-benzyl-3-[4-(methoxymethoxy)phenyl]-N-methylprop-2-enamide
CID 110498603
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-(3-cyanophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 77045805
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide (CID 56808077) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide is CN(Cc1cccc(C#N)c1)C(=O)/C=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is KFGBLPDBKXCLEJ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23(13-17-4-2-3-16(11-17)12-21)20(25)10-7-15-5-8-18(9-6-15)26-14-19(22)24/h2-11H,13-14H2,1H3,(H2,22,24)/b10-7+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 349.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 56808077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).