N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide

C11H18N2O2 — CID 166487933

IUPACN-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide
SMILESC/C=C(CNC(=O)C(=O)C(C)C)\N=C\C
InChIInChI=1S/C11H18N2O2/c1-5-9(12-6-2)7-13-11(15)10(14)8(3)4/h5-6,8H,7H2,1-4H3,(H,13,15)/b9-5-,12-6+
InChIKeyCBMKBWSVAFRLEE-JBSCERNYSA-N
MW210.28 g/mol
LogP1.32
Rot. Bonds5

About N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide

N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide (PubChem CID 166487933) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide.

Molecular Properties

Compound NameN-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide
PubChem CID166487933
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC NameN-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide
SMILESC/C=C(CNC(=O)C(=O)C(C)C)\N=C\C
InChIInChI=1S/C11H18N2O2/c1-5-9(12-6-2)7-13-11(15)10(14)8(3)4/h5-6,8H,7H2,1-4H3,(H,13,15)/b9-5-,12-6+
InChIKeyCBMKBWSVAFRLEE-JBSCERNYSA-N
XLogP1.32
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide?
The IUPAC name of N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide (CID 166487933) is N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide.
What is the SMILES notation for N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide?
The canonical SMILES for N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide is C/C=C(CNC(=O)C(=O)C(C)C)\N=C\C.
What is the InChIKey of N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide?
The InChIKey is CBMKBWSVAFRLEE-JBSCERNYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-9(12-6-2)7-13-11(15)10(14)8(3)4/h5-6,8H,7H2,1-4H3,(H,13,15)/b9-5-,12-6+.
What are the key properties of N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide?
N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide has a molecular weight of 210.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(ethylideneamino)but-2-enyl]-3-methyl-2-oxobutanamide is sourced from PubChem (CID 166487933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).