3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide

C18H18BrNO3 — CID 54793549

IUPAC3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C18H18BrNO3/c1-2-10-20-18(21)14-8-9-17(16(19)13-14)23-12-11-22-15-6-4-3-5-7-15/h2-9,13H,1,10-12H2,(H,20,21)
InChIKeyVEKXHHZDMSCMGW-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.82
Rot. Bonds8

About 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide

3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide (PubChem CID 54793549) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide
PubChem CID54793549
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C18H18BrNO3/c1-2-10-20-18(21)14-8-9-17(16(19)13-14)23-12-11-22-15-6-4-3-5-7-15/h2-9,13H,1,10-12H2,(H,20,21)
InChIKeyVEKXHHZDMSCMGW-UHFFFAOYSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-bromo-4-ethoxy-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17073804
3-bromo-4-ethoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123630
3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17351678
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide?
The IUPAC name of 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide (CID 54793549) is 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide?
The canonical SMILES for 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(OCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide?
The InChIKey is VEKXHHZDMSCMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-10-20-18(21)14-8-9-17(16(19)13-14)23-12-11-22-15-6-4-3-5-7-15/h2-9,13H,1,10-12H2,(H,20,21).
What are the key properties of 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide?
3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide has a molecular weight of 376.25 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide is sourced from PubChem (CID 54793549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).