3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide

C13H18BrNO4 — CID 78796502

IUPAC3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCO)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-3-19-12-10(14)7-9(8-11(12)18-2)13(17)15-5-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17)
InChIKeyFVRGPBMTHZQVPY-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.97
Rot. Bonds7

About 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide

3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide (PubChem CID 78796502) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
PubChem CID78796502
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCO)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-3-19-12-10(14)7-9(8-11(12)18-2)13(17)15-5-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17)
InChIKeyFVRGPBMTHZQVPY-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
3-bromo-4-ethoxy-5-methoxy-N-(2-phenoxyethyl)benzamide
CID 26903200
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749
3-bromo-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide
CID 7935341
N-(2-amino-2-ethylbutyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119639659
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-4-ethoxy-5-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26732731
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33133847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide (CID 78796502) is 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide is CCOc1c(Br)cc(C(=O)NCCCO)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide?
The InChIKey is FVRGPBMTHZQVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-19-12-10(14)7-9(8-11(12)18-2)13(17)15-5-4-6-16/h7-8,16H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide?
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide has a molecular weight of 332.19 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide is sourced from PubChem (CID 78796502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).