methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate

C15H18N2O2 — CID 77074178

IUPACmethyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-12(15(18)19-3)7-8-17(2)11-14-6-4-5-13(9-14)10-16/h4-7,9H,8,11H2,1-3H3
InChIKeyXQUGAZWKYJVSMR-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate

methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate (PubChem CID 77074178) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
PubChem CID77074178
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-12(15(18)19-3)7-8-17(2)11-14-6-4-5-13(9-14)10-16/h4-7,9H,8,11H2,1-3H3
InChIKeyXQUGAZWKYJVSMR-UHFFFAOYSA-N
XLogP2.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77075841
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 55237302
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
2-[(3-cyanophenyl)methyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 62982745
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate (CID 77074178) is methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)Cc1cccc(C#N)c1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate?
The InChIKey is XQUGAZWKYJVSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12(15(18)19-3)7-8-17(2)11-14-6-4-5-13(9-14)10-16/h4-7,9H,8,11H2,1-3H3.
What are the key properties of methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate?
methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate has a molecular weight of 258.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 77074178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).