4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide

C22H27BrN2O3 — CID 17196145

IUPAC4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-4-12-25(13-5-2)22(27)17-6-8-18(9-7-17)24-21(26)15-28-19-10-11-20(23)16(3)14-19/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26)
InChIKeyOWCICSITUDMWBK-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.04
Rot. Bonds9

About 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide

4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide (PubChem CID 17196145) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
PubChem CID17196145
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-4-12-25(13-5-2)22(27)17-6-8-18(9-7-17)24-21(26)15-28-19-10-11-20(23)16(3)14-19/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26)
InChIKeyOWCICSITUDMWBK-UHFFFAOYSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196123
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
N,N-diethyl-4-[[2-(4-methylphenoxy)acetyl]amino]benzamide
CID 7817272
2-(4-bromo-3-methylphenoxy)-N-(3-butoxyphenyl)acetamide
CID 17095041
4-[[2-oxo-2-(4-propoxyanilino)ethyl]amino]-N,N-dipropylbenzamide
CID 54832147
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
4-[[2-(4-bromoanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54811247
N,N-diethyl-4-[[2-(4-ethylphenoxy)acetyl]amino]benzamide
CID 8503993
3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221937
4-bromo-N-(2-hydroxyethyl)-3-methyl-N-propylbenzamide
CID 112706331
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide?
The IUPAC name of 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide (CID 17196145) is 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide?
The InChIKey is OWCICSITUDMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-4-12-25(13-5-2)22(27)17-6-8-18(9-7-17)24-21(26)15-28-19-10-11-20(23)16(3)14-19/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26).
What are the key properties of 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide?
4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide has a molecular weight of 447.37 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide is sourced from PubChem (CID 17196145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).