2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide

C16H21ClN2O2 — CID 46191880

IUPAC2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide
SMILESCC(/C=C/c1ccc(Cl)cc1)=N\OC(C)C(=O)NC(C)C
InChIInChI=1S/C16H21ClN2O2/c1-11(2)18-16(20)13(4)21-19-12(3)5-6-14-7-9-15(17)10-8-14/h5-11,13H,1-4H3,(H,18,20)/b6-5+,19-12+
InChIKeyWWPPVLVIPYFTQC-AIPJJBHZSA-N
MW308.81 g/mol
LogP3.66
Rot. Bonds6

About 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide

2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide (PubChem CID 46191880) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide
PubChem CID46191880
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide
SMILESCC(/C=C/c1ccc(Cl)cc1)=N\OC(C)C(=O)NC(C)C
InChIInChI=1S/C16H21ClN2O2/c1-11(2)18-16(20)13(4)21-19-12(3)5-6-14-7-9-15(17)10-8-14/h5-11,13H,1-4H3,(H,18,20)/b6-5+,19-12+
InChIKeyWWPPVLVIPYFTQC-AIPJJBHZSA-N
XLogP3.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide (CID 46191880) is 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide is CC(/C=C/c1ccc(Cl)cc1)=N\OC(C)C(=O)NC(C)C.
What is the InChIKey of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide?
The InChIKey is WWPPVLVIPYFTQC-AIPJJBHZSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-11(2)18-16(20)13(4)21-19-12(3)5-6-14-7-9-15(17)10-8-14/h5-11,13H,1-4H3,(H,18,20)/b6-5+,19-12+.
What are the key properties of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide?
2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide has a molecular weight of 308.81 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxy-N-propan-2-ylpropanamide is sourced from PubChem (CID 46191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).