4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide

C20H23BrN2O3 — CID 108539361

IUPAC4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
SMILESCc1ccccc1OCCCC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-15-5-2-3-6-18(15)26-14-4-7-19(24)22-12-13-23-20(25)16-8-10-17(21)11-9-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyIZPBMVFJIAADDA-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.46
Rot. Bonds9

About 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide

4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide (PubChem CID 108539361) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
PubChem CID108539361
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
SMILESCc1ccccc1OCCCC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-15-5-2-3-6-18(15)26-14-4-7-19(24)22-12-13-23-20(25)16-8-10-17(21)11-9-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyIZPBMVFJIAADDA-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]naphthalene-1-carboxamide
CID 108541808
N-[3-[4-(2-methylphenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926624
2,5-dichloro-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108541813
4-(2-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 19174762
4-(methylamino)-N-[3-(2-methylphenoxy)propyl]butanamide;hydrochloride
CID 119772252
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
N-(2-acetamidoethyl)-4-(2-bromophenoxy)butanamide
CID 47038930
N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
CID 119741967

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide (CID 108539361) is 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide is Cc1ccccc1OCCCC(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide?
The InChIKey is IZPBMVFJIAADDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-15-5-2-3-6-18(15)26-14-4-7-19(24)22-12-13-23-20(25)16-8-10-17(21)11-9-16/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide?
4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide has a molecular weight of 419.32 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide is sourced from PubChem (CID 108539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).