2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide

C22H28BrNO3 — CID 17138101

IUPAC2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
SMILESCCCCCCCOc1cccc(NC(=O)COc2ccc(C)cc2Br)c1
InChIInChI=1S/C22H28BrNO3/c1-3-4-5-6-7-13-26-19-10-8-9-18(15-19)24-22(25)16-27-21-12-11-17(2)14-20(21)23/h8-12,14-15H,3-7,13,16H2,1-2H3,(H,24,25)
InChIKeyBRPISDWQIPVVMK-UHFFFAOYSA-N
MW434.37 g/mol
LogP6.12
Rot. Bonds11

About 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide

2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide (PubChem CID 17138101) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
PubChem CID17138101
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
SMILESCCCCCCCOc1cccc(NC(=O)COc2ccc(C)cc2Br)c1
InChIInChI=1S/C22H28BrNO3/c1-3-4-5-6-7-13-26-19-10-8-9-18(15-19)24-22(25)16-27-21-12-11-17(2)14-20(21)23/h8-12,14-15H,3-7,13,16H2,1-2H3,(H,24,25)
InChIKeyBRPISDWQIPVVMK-UHFFFAOYSA-N
XLogP6.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 17133202
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
2-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1008619
N-(3-heptoxyphenyl)-2-(2-methylphenoxy)acetamide
CID 17138095
N-(3-hexoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 17094764
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
2-(4-bromo-3-methylphenoxy)-N-(3-butoxyphenyl)acetamide
CID 17095041
2-(2,4-dibromophenoxy)-N-[3-(2-ethoxyethoxy)phenyl]acetamide
CID 19628723
2-(4-chloro-3-methylphenoxy)-N-(3-hexoxyphenyl)acetamide
CID 17094710
2-(3-ethylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 43912190
2-(4-bromo-2-methylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096701
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide (CID 17138101) is 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide is CCCCCCCOc1cccc(NC(=O)COc2ccc(C)cc2Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide?
The InChIKey is BRPISDWQIPVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-3-4-5-6-7-13-26-19-10-8-9-18(15-19)24-22(25)16-27-21-12-11-17(2)14-20(21)23/h8-12,14-15H,3-7,13,16H2,1-2H3,(H,24,25).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide?
2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide has a molecular weight of 434.37 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide is sourced from PubChem (CID 17138101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).