N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide

C16H22BrNO3 — CID 82258987

IUPACN-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)(C)Br)cc1OCC
InChIInChI=1S/C16H22BrNO3/c1-5-7-14(19)18-12-9-8-11(10-13(12)21-6-2)15(20)16(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyNREKBXPPPDCAPE-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.18
Rot. Bonds7

About N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide

N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide (PubChem CID 82258987) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide.

Molecular Properties

Compound NameN-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide
PubChem CID82258987
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)(C)Br)cc1OCC
InChIInChI=1S/C16H22BrNO3/c1-5-7-14(19)18-12-9-8-11(10-13(12)21-6-2)15(20)16(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyNREKBXPPPDCAPE-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromo-3-methylbutanoyl)-2-ethoxyphenyl]butanamide
CID 82258920
N-[4-(butanoylamino)-2,5-diethoxyphenyl]-4-tert-butylbenzamide
CID 1428135
4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
N-[2-(butanoylamino)phenyl]-3,4-diethoxybenzamide
CID 1307408
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
N-(5-chloro-2-ethoxyphenyl)butanamide
CID 61062519
N-(4-methyl-2-propoxyphenyl)butanamide
CID 61061572
4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
CID 120551346
N-[2-ethoxy-4-(piperidin-4-ylmethyl)phenyl]butanamide
CID 82260260
N-[4-(butanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 1428132
3-(2-bromo-4-methylanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039768
N-[4-(2-bromo-2-methylpropyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259619

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide?
The IUPAC name of N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide (CID 82258987) is N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide.
What is the SMILES notation for N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide?
The canonical SMILES for N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)C(C)(C)Br)cc1OCC.
What is the InChIKey of N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide?
The InChIKey is NREKBXPPPDCAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-5-7-14(19)18-12-9-8-11(10-13(12)21-6-2)15(20)16(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide?
N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide has a molecular weight of 356.26 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-2-methylpropanoyl)-2-ethoxyphenyl]butanamide is sourced from PubChem (CID 82258987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).