3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide

C16H20BrNO3 — CID 94143951

IUPAC3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C16H20BrNO3/c1-5-8-18(9-6-2)16(19)12-10-13(17)15(21-7-3)14(11-12)20-4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyPDSXLLKWLOYLBE-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.67
Rot. Bonds8

About 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide

3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide (PubChem CID 94143951) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide
PubChem CID94143951
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1cc(Br)c(OCC)c(OC)c1
InChIInChI=1S/C16H20BrNO3/c1-5-8-18(9-6-2)16(19)12-10-13(17)15(21-7-3)14(11-12)20-4/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyPDSXLLKWLOYLBE-UHFFFAOYSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
3-bromo-4-ethoxy-5-methoxy-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31838012
3-bromo-4-ethoxy-N-[(4-ethoxyphenyl)methyl]-5-methoxy-N-methylbenzamide
CID 34865376
3-bromo-4-ethoxy-5-methoxy-N-methyl-N-piperidin-4-ylbenzamide
CID 119441173
3-bromo-N-ethyl-5-methoxy-N-(2-methylprop-2-enyl)-4-propoxybenzamide
CID 78800180
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
3-bromo-5-methyl-N,N-bis(prop-2-enyl)benzamide
CID 104851837
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54167300
2-[(4-ethoxy-3-methoxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264534
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide (CID 94143951) is 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide is C=CCN(CC=C)C(=O)c1cc(Br)c(OCC)c(OC)c1.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide?
The InChIKey is PDSXLLKWLOYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-5-8-18(9-6-2)16(19)12-10-13(17)15(21-7-3)14(11-12)20-4/h5-6,10-11H,1-2,7-9H2,3-4H3.
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide?
3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide has a molecular weight of 354.24 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N,N-bis(prop-2-enyl)benzamide is sourced from PubChem (CID 94143951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).