3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C17H26N2O3 — CID 82070956

IUPAC3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cc(CCC(=O)N2CCCC2)cc(N)c1OCC
InChIInChI=1S/C17H26N2O3/c1-3-21-15-12-13(11-14(18)17(15)22-4-2)7-8-16(20)19-9-5-6-10-19/h11-12H,3-10,18H2,1-2H3
InChIKeyJXPJPFZPNATJBV-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.62
Rot. Bonds7

About 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 82070956) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID82070956
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cc(CCC(=O)N2CCCC2)cc(N)c1OCC
InChIInChI=1S/C17H26N2O3/c1-3-21-15-12-13(11-14(18)17(15)22-4-2)7-8-16(20)19-9-5-6-10-19/h11-12H,3-10,18H2,1-2H3
InChIKeyJXPJPFZPNATJBV-UHFFFAOYSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.62
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

3-(3-chloro-4,5-diethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83952625
3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071287
ethyl 3-(3-amino-4-ethoxy-5-methoxyphenyl)propanoate
CID 143526710
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
3-(3-amino-5-ethoxy-4-hydroxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 82071028
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
3-[3-amino-4-(diethylamino)phenyl]-1-(azepan-1-yl)propan-1-one
CID 39113473
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 82070956) is 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is CCOc1cc(CCC(=O)N2CCCC2)cc(N)c1OCC.
What is the InChIKey of 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JXPJPFZPNATJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-3-21-15-12-13(11-14(18)17(15)22-4-2)7-8-16(20)19-9-5-6-10-19/h11-12H,3-10,18H2,1-2H3.
What are the key properties of 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,5-diethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82070956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).