N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide

C21H20BrNO3 — CID 102225181

IUPACN-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide
SMILESC=CC(c1cc2c(cc1Br)OCO2)N(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C21H20BrNO3/c1-4-18(16-10-19-20(11-17(16)22)26-13-25-19)23(21(24)14(2)3)12-15-8-6-5-7-9-15/h4-11,18H,1-2,12-13H2,3H3
InChIKeyQLOAWUXGPWZFHH-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.01
Rot. Bonds6

About N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide

N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide (PubChem CID 102225181) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide
PubChem CID102225181
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC NameN-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide
SMILESC=CC(c1cc2c(cc1Br)OCO2)N(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C21H20BrNO3/c1-4-18(16-10-19-20(11-17(16)22)26-13-25-19)23(21(24)14(2)3)12-15-8-6-5-7-9-15/h4-11,18H,1-2,12-13H2,3H3
InChIKeyQLOAWUXGPWZFHH-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide?
The IUPAC name of N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide (CID 102225181) is N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide?
The canonical SMILES for N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide is C=CC(c1cc2c(cc1Br)OCO2)N(Cc1ccccc1)C(=O)C(=C)C.
What is the InChIKey of N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide?
The InChIKey is QLOAWUXGPWZFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-4-18(16-10-19-20(11-17(16)22)26-13-25-19)23(21(24)14(2)3)12-15-8-6-5-7-9-15/h4-11,18H,1-2,12-13H2,3H3.
What are the key properties of N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide?
N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide has a molecular weight of 414.30 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enyl]-2-methylprop-2-enamide is sourced from PubChem (CID 102225181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).