2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide

C18H24BrNO2 — CID 16743899

IUPAC2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide
SMILESCOc1ccc(CN(/C=C/C=C(C)C)C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C18H24BrNO2/c1-14(2)7-6-12-20(17(21)18(3,4)19)13-15-8-10-16(22-5)11-9-15/h6-12H,13H2,1-5H3/b12-6+
InChIKeyORGKEROLIYQAAX-WUXMJOGZSA-N
MW366.30 g/mol
LogP4.68
Rot. Bonds6

About 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide

2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide (PubChem CID 16743899) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide
PubChem CID16743899
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Name2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide
SMILESCOc1ccc(CN(/C=C/C=C(C)C)C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C18H24BrNO2/c1-14(2)7-6-12-20(17(21)18(3,4)19)13-15-8-10-16(22-5)11-9-15/h6-12H,13H2,1-5H3/b12-6+
InChIKeyORGKEROLIYQAAX-WUXMJOGZSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide?
The IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide (CID 16743899) is 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide.
What is the SMILES notation for 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide?
The canonical SMILES for 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide is COc1ccc(CN(/C=C/C=C(C)C)C(=O)C(C)(C)Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide?
The InChIKey is ORGKEROLIYQAAX-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-14(2)7-6-12-20(17(21)18(3,4)19)13-15-8-10-16(22-5)11-9-15/h6-12H,13H2,1-5H3/b12-6+.
What are the key properties of 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide?
2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide has a molecular weight of 366.30 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-N-[(1E)-4-methylpenta-1,3-dienyl]propanamide is sourced from PubChem (CID 16743899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).