2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile

C22H25BrN4O3 — CID 156724020

IUPAC2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile
SMILESC=C(CC)Nc1ccc(C#N)cn1.COc1ccc(Br)c(C2(OCC(N)=O)CC2)c1
InChIInChI=1S/C12H14BrNO3.C10H11N3/c1-16-8-2-3-10(13)9(6-8)12(4-5-12)17-7-11(14)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-3,6H,4-5,7H2,1H3,(H2,14,15);4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyXGMCQKMAEPUXSI-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.24
Rot. Bonds8

About 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile

2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile (PubChem CID 156724020) has the molecular formula C22H25BrN4O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile
PubChem CID156724020
Molecular FormulaC22H25BrN4O3
Molecular Weight473.37 g/mol
Exact Mass472.11
IUPAC Name2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile
SMILESC=C(CC)Nc1ccc(C#N)cn1.COc1ccc(Br)c(C2(OCC(N)=O)CC2)c1
InChIInChI=1S/C12H14BrNO3.C10H11N3/c1-16-8-2-3-10(13)9(6-8)12(4-5-12)17-7-11(14)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-3,6H,4-5,7H2,1H3,(H2,14,15);4-5,7H,2-3H2,1H3,(H,12,13)
InChIKeyXGMCQKMAEPUXSI-UHFFFAOYSA-N
XLogP4.24
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-bromopyridin-2-yl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1227129
2-(4-Bromo-3,5-dimethylphenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
CID 1328746
2-(4-Bromo-3-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1153581
N-(5-bromopyridin-2-yl)-2-(3,5-dimethylphenoxy)acetamide
CID 801743
Cambridge id 5813384
CID 873940
2-[1-(3-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]acetamide
CID 156724176
Acetamide, 2-(4-ethylphenoxy)-N-(5-bromopyrid-2-yl)-
CID 611644
N-(5-bromopyridin-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 674020
2-(4-bromo-2-fluorophenoxy)-N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]acetamide
CID 32239309
2-(4-bromo-2-fluorophenoxy)-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]acetamide
CID 47037246
N-(3-bromo-5-fluoro-2-pyridinyl)-2-(3-ethylphenoxy)acetamide
CID 110495801
2-[1-(2-bromo-4-fluorophenyl)cyclopropyl]oxy-N-[2-[(5-cyano-2-pyridinyl)amino]propyl]-N-ethylacetamide
CID 156724215

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile (CID 156724020) is 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile is C=C(CC)Nc1ccc(C#N)cn1.COc1ccc(Br)c(C2(OCC(N)=O)CC2)c1.
What is the InChIKey of 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile?
The InChIKey is XGMCQKMAEPUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3.C10H11N3/c1-16-8-2-3-10(13)9(6-8)12(4-5-12)17-7-11(14)15;1-3-8(2)13-10-5-4-9(6-11)7-12-10/h2-3,6H,4-5,7H2,1H3,(H2,14,15);4-5,7H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile?
2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile has a molecular weight of 473.37 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetamide;6-(but-1-en-2-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 156724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).