(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide

C16H19N3O3 — CID 94813862

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide
SMILESC[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C16H19N3O3/c1-12(9-17)10-19(2)16(21)8-5-13-3-6-14(7-4-13)22-11-15(18)20/h3-8,12H,10-11H2,1-2H3,(H2,18,20)/b8-5+/t12-/m0/s1
InChIKeySCGIYZDKZSUHPS-ZCRIDZFUSA-N
MW301.35 g/mol
LogP1.18
Rot. Bonds7

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

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide (PubChem CID 94813862) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide
PubChem CID94813862
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide
SMILESC[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C16H19N3O3/c1-12(9-17)10-19(2)16(21)8-5-13-3-6-14(7-4-13)22-11-15(18)20/h3-8,12H,10-11H2,1-2H3,(H2,18,20)/b8-5+/t12-/m0/s1
InChIKeySCGIYZDKZSUHPS-ZCRIDZFUSA-N
XLogP1.18
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.18
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-[(3-cyanophenyl)methyl]-N-methylprop-2-enamide
CID 56808077
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 56810298
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-methyl-N-[(1R)-1-pyridin-4-ylethyl]prop-2-enamide
CID 98467942
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
(E)-3-(4-aminophenyl)-N-methyl-N-(2-methylpropyl)prop-2-enamide
CID 115342798
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 56811678
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174
N-(2-hydroxy-3-methoxypropyl)-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 76911057
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 134030570

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide (CID 94813862) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide is C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide?
The InChIKey is SCGIYZDKZSUHPS-ZCRIDZFUSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(9-17)10-19(2)16(21)8-5-13-3-6-14(7-4-13)22-11-15(18)20/h3-8,12H,10-11H2,1-2H3,(H2,18,20)/b8-5+/t12-/m0/s1.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide has a molecular weight of 301.35 g/mol, XLogP of 1.18, 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-[(2R)-2-cyanopropyl]-N-methylprop-2-enamide is sourced from PubChem (CID 94813862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).