(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide

C15H21NO2 — CID 889955

IUPAC(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H21NO2/c1-4-13(5-2)16-15(17)11-8-12-6-9-14(18-3)10-7-12/h6-11,13H,4-5H2,1-3H3,(H,16,17)/b11-8+
InChIKeySPXCFGAFVLQEJK-DHZHZOJOSA-N
MW247.34 g/mol
LogP3.01
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide

(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide (PubChem CID 889955) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide
PubChem CID889955
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H21NO2/c1-4-13(5-2)16-15(17)11-8-12-6-9-14(18-3)10-7-12/h6-11,13H,4-5H2,1-3H3,(H,16,17)/b11-8+
InChIKeySPXCFGAFVLQEJK-DHZHZOJOSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide (CID 889955) is (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide is CCC(CC)NC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide?
The InChIKey is SPXCFGAFVLQEJK-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-13(5-2)16-15(17)11-8-12-6-9-14(18-3)10-7-12/h6-11,13H,4-5H2,1-3H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 889955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).