N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide

C19H18BrNO3 — CID 90576515

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCC#CCOc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrNO3/c1-15-6-4-8-17(12-15)24-14-19(22)21-10-2-3-11-23-18-9-5-7-16(20)13-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,22)
InChIKeyMSBNHRDOPMKCSP-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.33
Rot. Bonds6

About N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide

N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide (PubChem CID 90576515) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
PubChem CID90576515
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NCC#CCOc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrNO3/c1-15-6-4-8-17(12-15)24-14-19(22)21-10-2-3-11-23-18-9-5-7-16(20)13-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,22)
InChIKeyMSBNHRDOPMKCSP-UHFFFAOYSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
2-(3-bromophenoxy)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502782
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90578519
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-(4-bromo-2-methylphenyl)-2-(3-methylphenoxy)acetamide;oxalic acid
CID 171154737

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide (CID 90576515) is N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NCC#CCOc2cccc(Br)c2)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is MSBNHRDOPMKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-15-6-4-8-17(12-15)24-14-19(22)21-10-2-3-11-23-18-9-5-7-16(20)13-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 388.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 90576515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).