(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide

C11H19N3O2 — CID 163605902

IUPAC(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
SMILES[H]/N=C/C(C(N)=O)=C(\NC(C)C)OCC(=C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)6-16-11(14-8(3)4)9(5-12)10(13)15/h5,8,12,14H,1,6H2,2-4H3,(H2,13,15)/b11-9-,12-5+
InChIKeyHBTFNTXZSLWKFN-CEZBGJSSSA-N
MW225.29 g/mol
LogP0.92
Rot. Bonds7

About (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide

(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide (PubChem CID 163605902) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
PubChem CID163605902
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide
SMILES[H]/N=C/C(C(N)=O)=C(\NC(C)C)OCC(=C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)6-16-11(14-8(3)4)9(5-12)10(13)15/h5,8,12,14H,1,6H2,2-4H3,(H2,13,15)/b11-9-,12-5+
InChIKeyHBTFNTXZSLWKFN-CEZBGJSSSA-N
XLogP0.92
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide (CID 163605902) is (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide is [H]/N=C/C(C(N)=O)=C(\NC(C)C)OCC(=C)C.
What is the InChIKey of (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide?
The InChIKey is HBTFNTXZSLWKFN-CEZBGJSSSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)6-16-11(14-8(3)4)9(5-12)10(13)15/h5,8,12,14H,1,6H2,2-4H3,(H2,13,15)/b11-9-,12-5+.
What are the key properties of (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide?
(Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methanimidoyl-3-(2-methylprop-2-enoxy)-3-(propan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 163605902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).