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

C20H20BrNO4 — CID 90576513

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-2-24-17-8-10-18(11-9-17)26-15-20(23)22-12-3-4-13-25-19-7-5-6-16(21)14-19/h5-11,14H,2,12-13,15H2,1H3,(H,22,23)
InChIKeyXDRAOTPVTIXEAT-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.43
Rot. Bonds8

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

N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide (PubChem CID 90576513) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
PubChem CID90576513
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
SMILESCCOc1ccc(OCC(=O)NCC#CCOc2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-2-24-17-8-10-18(11-9-17)26-15-20(23)22-12-3-4-13-25-19-7-5-6-16(21)14-19/h5-11,14H,2,12-13,15H2,1H3,(H,22,23)
InChIKeyXDRAOTPVTIXEAT-UHFFFAOYSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenoxy)acetamide
CID 90576515
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
CID 90576707
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
2-(4-ethoxyphenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575591
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-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
2-(3-bromophenoxy)-N-(2-hydroxybutyl)acetamide
CID 115577661
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide (CID 90576513) is N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide is CCOc1ccc(OCC(=O)NCC#CCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide?
The InChIKey is XDRAOTPVTIXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-2-24-17-8-10-18(11-9-17)26-15-20(23)22-12-3-4-13-25-19-7-5-6-16(21)14-19/h5-11,14H,2,12-13,15H2,1H3,(H,22,23).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide has a molecular weight of 418.29 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide is sourced from PubChem (CID 90576513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).