(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide

C17H24BrNO3 — CID 19201355

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
SMILESCCCCCCNC(=O)/C=C/c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C17H24BrNO3/c1-4-5-6-7-10-19-16(20)9-8-13-11-14(18)17(22-3)15(12-13)21-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)/b9-8+
InChIKeyVQOLWBDGBDEATM-CMDGGOBGSA-N
MW370.29 g/mol
LogP4.18
Rot. Bonds9

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide (PubChem CID 19201355) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
PubChem CID19201355
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
SMILESCCCCCCNC(=O)/C=C/c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C17H24BrNO3/c1-4-5-6-7-10-19-16(20)9-8-13-11-14(18)17(22-3)15(12-13)21-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)/b9-8+
InChIKeyVQOLWBDGBDEATM-CMDGGOBGSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide (CID 19201355) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide is CCCCCCNC(=O)/C=C/c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide?
The InChIKey is VQOLWBDGBDEATM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-4-5-6-7-10-19-16(20)9-8-13-11-14(18)17(22-3)15(12-13)21-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide has a molecular weight of 370.29 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide is sourced from PubChem (CID 19201355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).