(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide

C14H18ClNO — CID 884882

IUPAC(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-3-12(4-2)16-14(17)10-9-11-7-5-6-8-13(11)15/h5-10,12H,3-4H2,1-2H3,(H,16,17)/b10-9+
InChIKeyHZCADUPMUKWSCR-MDZDMXLPSA-N
MW251.76 g/mol
LogP3.66
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide (PubChem CID 884882) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide
PubChem CID884882
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H18ClNO/c1-3-12(4-2)16-14(17)10-9-11-7-5-6-8-13(11)15/h5-10,12H,3-4H2,1-2H3,(H,16,17)/b10-9+
InChIKeyHZCADUPMUKWSCR-MDZDMXLPSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide (CID 884882) is (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide is CCC(CC)NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide?
The InChIKey is HZCADUPMUKWSCR-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-3-12(4-2)16-14(17)10-9-11-7-5-6-8-13(11)15/h5-10,12H,3-4H2,1-2H3,(H,16,17)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide has a molecular weight of 251.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 884882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).