propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate

C17H19N3O2 — CID 20767600

IUPACpropan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate
SMILES[C-]#[N+]C(=Cc1ccc(N(CC)CC(=O)OC(C)C)cc1)[N+]#[C-]
InChIInChI=1S/C17H19N3O2/c1-6-20(12-17(21)22-13(2)3)15-9-7-14(8-10-15)11-16(18-4)19-5/h7-11,13H,6,12H2,1-3H3
InChIKeyUQMIBLBKCHSINB-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.60
Rot. Bonds6

About propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate

propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate (PubChem CID 20767600) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate
PubChem CID20767600
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namepropan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate
SMILES[C-]#[N+]C(=Cc1ccc(N(CC)CC(=O)OC(C)C)cc1)[N+]#[C-]
InChIInChI=1S/C17H19N3O2/c1-6-20(12-17(21)22-13(2)3)15-9-7-14(8-10-15)11-16(18-4)19-5/h7-11,13H,6,12H2,1-3H3
InChIKeyUQMIBLBKCHSINB-UHFFFAOYSA-N
XLogP3.60
TPSA38.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
propan-2-yl 2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228022
ethyl 2-(N-ethyl-4-sulfamoylanilino)acetate
CID 62006834
diethyl 2-[[4-(diethylamino)phenyl]methylidene]propanediperoxoate
CID 58701410
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
1-(N-ethyl-4-formylanilino)propan-2-yl acetate
CID 54221384
1-(2,2-diisocyanoethenyl)-4-methylbenzene
CID 58090174
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate?
The IUPAC name of propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate (CID 20767600) is propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate?
The canonical SMILES for propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate is [C-]#[N+]C(=Cc1ccc(N(CC)CC(=O)OC(C)C)cc1)[N+]#[C-].
What is the InChIKey of propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate?
The InChIKey is UQMIBLBKCHSINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-6-20(12-17(21)22-13(2)3)15-9-7-14(8-10-15)11-16(18-4)19-5/h7-11,13H,6,12H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate?
propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate has a molecular weight of 297.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(2,2-diisocyanoethenyl)-N-ethylanilino]acetate is sourced from PubChem (CID 20767600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).