methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate

C15H18N2O2 — CID 168846358

IUPACmethyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate
SMILES[C-]#[N+]c1ccc(/C(=C/N(C)C)C(=O)OC)c(CC)c1
InChIInChI=1S/C15H18N2O2/c1-6-11-9-12(16-2)7-8-13(11)14(10-17(3)4)15(18)19-5/h7-10H,6H2,1,3-5H3/b14-10-
InChIKeyBHIBQAZLKDVOFL-UVTDQMKNSA-N
MW258.32 g/mol
LogP2.88
Rot. Bonds4

About methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate

methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate (PubChem CID 168846358) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate
PubChem CID168846358
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate
SMILES[C-]#[N+]c1ccc(/C(=C/N(C)C)C(=O)OC)c(CC)c1
InChIInChI=1S/C15H18N2O2/c1-6-11-9-12(16-2)7-8-13(11)14(10-17(3)4)15(18)19-5/h7-10H,6H2,1,3-5H3/b14-10-
InChIKeyBHIBQAZLKDVOFL-UVTDQMKNSA-N
XLogP2.88
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate (CID 168846358) is methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate is [C-]#[N+]c1ccc(/C(=C/N(C)C)C(=O)OC)c(CC)c1.
What is the InChIKey of methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate?
The InChIKey is BHIBQAZLKDVOFL-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-6-11-9-12(16-2)7-8-13(11)14(10-17(3)4)15(18)19-5/h7-10H,6H2,1,3-5H3/b14-10-.
What are the key properties of methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate?
methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate has a molecular weight of 258.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(dimethylamino)-2-(2-ethyl-4-isocyanophenyl)prop-2-enoate is sourced from PubChem (CID 168846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).