3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide

C21H26BrNO2 — CID 2943075

IUPAC3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H26BrNO2/c1-3-12-23(13-4-2)21(25)15-18(16-8-6-5-7-9-16)19-14-17(22)10-11-20(19)24/h5-11,14,18,24H,3-4,12-13,15H2,1-2H3
InChIKeyZZXFMSSBEKQTJB-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.33
Rot. Bonds8

About 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide

3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide (PubChem CID 2943075) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide
PubChem CID2943075
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C21H26BrNO2/c1-3-12-23(13-4-2)21(25)15-18(16-8-6-5-7-9-16)19-14-17(22)10-11-20(19)24/h5-11,14,18,24H,3-4,12-13,15H2,1-2H3
InChIKeyZZXFMSSBEKQTJB-UHFFFAOYSA-N
XLogP5.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide (CID 2943075) is 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide is CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(Br)ccc1O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide?
The InChIKey is ZZXFMSSBEKQTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-3-12-23(13-4-2)21(25)15-18(16-8-6-5-7-9-16)19-14-17(22)10-11-20(19)24/h5-11,14,18,24H,3-4,12-13,15H2,1-2H3.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide?
3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide has a molecular weight of 404.35 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-3-phenyl-N,N-dipropylpropanamide is sourced from PubChem (CID 2943075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).