methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate

C17H20N2O4 — CID 146100042

IUPACmethyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C(C)(C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,23-14-9-7-13(12-18)8-10-14)16(21)19-11-5-4-6-15(20)22-3/h4,6-10H,5,11H2,1-3H3,(H,19,21)/b6-4+
InChIKeyDVZFMIGSJSYABC-GQCTYLIASA-N
MW316.36 g/mol
LogP1.95
Rot. Bonds7

About methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate

methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate (PubChem CID 146100042) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate
PubChem CID146100042
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C(C)(C)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O4/c1-17(2,23-14-9-7-13(12-18)8-10-14)16(21)19-11-5-4-6-15(20)22-3/h4,6-10H,5,11H2,1-3H3,(H,19,21)/b6-4+
InChIKeyDVZFMIGSJSYABC-GQCTYLIASA-N
XLogP1.95
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanophenoxy)-N-(propan-2-yl)acetamide
CID 2565339
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2407203
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 3681202
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 4384413
[2-(Cyclopropylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4800874
2-(Cyclohexylamino)-2-oxoethyl 2-(2-cyanophenoxy)acetate
CID 4858603
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6182229
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9110593
[2-(Cyclopentylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139575
[2-(cyclooctylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 16520434
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 24818368
N-ethyl-2-(4-ethylphenoxy)acetamide
CID 3474705

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate (CID 146100042) is methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)C(C)(C)Oc1ccc(C#N)cc1.
What is the InChIKey of methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate?
The InChIKey is DVZFMIGSJSYABC-GQCTYLIASA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,23-14-9-7-13(12-18)8-10-14)16(21)19-11-5-4-6-15(20)22-3/h4,6-10H,5,11H2,1-3H3,(H,19,21)/b6-4+.
What are the key properties of methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate?
methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate has a molecular weight of 316.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[2-(4-cyanophenoxy)-2-methylpropanoyl]amino]pent-2-enoate is sourced from PubChem (CID 146100042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).