1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one

C16H22N2O3 — CID 82064250

IUPAC1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1
InChIInChI=1S/C16H22N2O3/c1-2-5-14(19)12-6-7-15(13(17)10-12)21-11-16(20)18-8-3-4-9-18/h6-7,10H,2-5,8-9,11,17H2,1H3
InChIKeyJRZBJXKAVBJSBE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.25
Rot. Bonds6

About 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one

1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one (PubChem CID 82064250) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
PubChem CID82064250
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1
InChIInChI=1S/C16H22N2O3/c1-2-5-14(19)12-6-7-15(13(17)10-12)21-11-16(20)18-8-3-4-9-18/h6-7,10H,2-5,8-9,11,17H2,1H3
InChIKeyJRZBJXKAVBJSBE-UHFFFAOYSA-N
XLogP2.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
2-(2-amino-4-butanoylphenoxy)-N,N-diethylacetamide
CID 82064251
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
CID 82064270
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 82064937
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one?
The IUPAC name of 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one (CID 82064250) is 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one?
The canonical SMILES for 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one is CCCC(=O)c1ccc(OCC(=O)N2CCCC2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one?
The InChIKey is JRZBJXKAVBJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-5-14(19)12-6-7-15(13(17)10-12)21-11-16(20)18-8-3-4-9-18/h6-7,10H,2-5,8-9,11,17H2,1H3.
What are the key properties of 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one?
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one has a molecular weight of 290.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one is sourced from PubChem (CID 82064250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).